GSK1059615 - Moligand™, ≥98% , PI3-kinase class I inhibitor, CAS No.958852-01-2, PI3-kinase class I inhibitor

CAS: 958852-01-2 Cat. No.: G127955 Formula: C₁₈H₁₁N₃O₂S Peso molecolare: 333.36

QUALITÀ & PUREZZA Moligand™, ≥98%

Synonyms

Thiodiphenylamin [German] | D70652 | OXIRANE,2-[(PHENYLMETHOXY)METHYL]- | BRD-K06750613-001-01-6 | HY-12036 | NCGC00346509-02 | (Z)-5-((4-(pyridin-4-yl)quinolin-6-yl)methylene)thiazolidine-2,4-dione | GSK 1059615 sodium salt hydrate | GSK1059615 | GSK-105

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

GSK1059615 is a dual inhibitor of PI3Kα/β/δ/γ (reversible) and mTOR with IC50 of 0.4 nM/0.6 nM/2 nM/5 nM and 12 nM, respectively.
A potent inhibitor of PI 3-kinase and FRAP (mTOR)

Specifiche

Sinonimi

Thiodiphenylamin [German] | D70652 | OXIRANE,2-[(PHENYLMETHOXY)METHYL]- | BRD-K06750613-001-01-6 | HY-12036 | NCGC00346509-02 | (Z)-5-((4-(pyridin-4-yl)quinolin-6-yl)methylene)thiazolidine-2,4-dione | GSK 1059615 sodium salt hydrate | GSK1059615 | GSK-105

Specifiche e purezza

Moligand™, ≥98%

Meccanismi biochimici e fisiologici

Potent inhibitor of PI 3-kinaseα(PI3Kα) (IC50= 2 nM). Inhibits proliferation in BT474 cells and attenuates MAPK signaling.

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

PI3-kinase class I inhibitor

Purezza

≥98%

Proprietà del prodotto

ALogP

3

Nomi e identificatori

Pubchem Sid

488200355

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488200355

Sorrisi canonici

C1=CC2=NC=CC(=C2C=C1C=C3C(=O)NC(=O)S3)C4=CC=NC=C4

IUPAC Name

(5Z)-5-[(4-pyridin-4-ylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione

InChIKey

QDITZBLZQQZVEE-YBEGLDIGSA-N

INCHI

1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10-

Isomeri SMILES

C1=CC2=NC=CC(=C2C=C1/C=C\3/C(=O)NC(=O)S3)C4=CC=NC=C4

Peso molecolare

333.36

Reaxy-Rn

20875363

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20875363&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Quinolines and derivatives Thiazolidinediones Benzenoids Heteroaromatic compounds Dicarboximides Thiocarbamic acid derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bipyridine - Quinoline - Thiazolidinedione - Benzenoid - Dicarboximide - Thiazolidine - Heteroaromatic compound - Thiocarbamic acid derivative - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Obiettivi associati (umani)

CSNK2A2 Tchem Casein kinase II subunit alpha' (1 Activities)

Discover Target: CSNK2A2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TAOK1 Tchem Serine/threonine-protein kinase TAO1 (1 Activities)

Discover Target: TAOK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PIK3CA Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (1 Activities)

Discover Target: PIK3CA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Tchem Uncharacterized protein FLJ45252 (1 Activities)

Explore this target

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CLK1 Tchem Dual specificity protein kinase CLK1 (1 Activities)

Discover Target: CLK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CLK2 Tchem Dual specificity protein kinase CLK2 (1 Activities)

Discover Target: CLK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Discover Target: EGFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

INSR Tclin Insulin receptor (5558 Activities)

Discover Target: INSR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TOP2A Tclin DNA topoisomerase II alpha (6317 Activities)

Discover Target: TOP2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)

Discover Target: PDGFRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)

Discover Target: IGF1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KIT Tclin Stem cell growth factor receptor (10667 Activities)

Discover Target: KIT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DCK Tchem Deoxycytidine kinase (530 Activities)

Discover Target: DCK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAPK11 Tchem MAP kinase p38 beta (2785 Activities)

Discover Target: MAPK11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)

Discover Target: LCK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NQO2 Tchem Quinone reductase 2 (885 Activities)

Discover Target: NQO2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)

Discover Target: MAPK14

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKACB Tchem cAMP-dependent protein kinase beta-1 catalytic subunit (589 Activities)

Discover Target: PRKACB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKCZ Tchem Protein kinase C zeta (2414 Activities)

Discover Target: PRKCZ

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP2K6 Tchem Dual specificity mitogen-activated protein kinase kinase 6 (1284 Activities)

Discover Target: MAP2K6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MYLK Tchem Myosin light chain kinase, smooth muscle (1267 Activities)

Discover Target: MYLK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1G1 Tchem Casein kinase I gamma 1 (2496 Activities)

Discover Target: CSNK1G1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FGFR1 Tclin Fibroblast growth factor receptor 1 (9149 Activities)

Discover Target: FGFR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

STK3 Tchem Serine/threonine-protein kinase MST2 (3069 Activities)

Discover Target: STK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKAG1 Tchem AMP-activated protein kinase, gamma-1 subunit (254 Activities)

Discover Target: PRKAG1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (650 Activities)

Discover Target: MAP2K5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)

Discover Target: SRC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAP2K3 Tchem Dual specificity mitogen-activated protein kinase kinase 3 (632 Activities)

Discover Target: MAP2K3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CDK6 Tclin Cyclin-dependent kinase 6 (1724 Activities)

Discover Target: CDK6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKAG2 Tchem AMP-activated protein kinase, gamma-2 subunit (243 Activities)

Discover Target: PRKAG2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AKT2 Tchem Serine/threonine-protein kinase AKT2 (4301 Activities)

Discover Target: AKT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AKT3 Tchem Serine/threonine-protein kinase AKT3 (3157 Activities)

Discover Target: AKT3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GRK2 Tchem G-protein coupled receptor kinase 2 (1019 Activities)

Discover Target: GRK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PYGB Tchem Brain glycogen phosphorylase (474 Activities)

Discover Target: PYGB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

Discover Target: AURKB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RPS6KA4 Tchem Ribosomal protein S6 kinase alpha 4 (2104 Activities)

Discover Target: RPS6KA4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)

Discover Target: PIM1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PKN2 Tchem Protein kinase N2 (1991 Activities)

Discover Target: PKN2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSK Tchem Tyrosine-protein kinase CSK (2395 Activities)

Discover Target: CSK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RPS6KA5 Tchem Ribosomal protein S6 kinase alpha 5 (3355 Activities)

Discover Target: RPS6KA5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKD3 Tchem Protein kinase C nu (2315 Activities)

Discover Target: PRKD3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PRKCI Tchem Protein kinase C iota (2821 Activities)

Discover Target: PRKCI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SYK Tclin Tyrosine-protein kinase SYK (7372 Activities)

Discover Target: SYK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)

Discover Target: JAK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RPS6KA1 Tchem Ribosomal protein S6 kinase alpha 1 (2796 Activities)

Discover Target: RPS6KA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RPS6KA6 Tchem Ribosomal protein S6 kinase alpha 6 (2027 Activities)

Discover Target: RPS6KA6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PFKP Tbio Phosphofructokinase platelet type (224 Activities)

Discover Target: PFKP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CSNK1E Tclin Casein kinase I epsilon (1412 Activities)

Discover Target: CSNK1E

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CAMK4 Tbio CaM kinase IV (2116 Activities)

Discover Target: CAMK4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)

Discover Target: GSK3A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Obiettivi associati (non umani)

Cdk4 Cyclin-dependent kinase 4 (3 Activities)

Discover Target: Cdk4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pygl Liver glycogen phosphorylase (81 Activities)

Discover Target: Pygl

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Prkcd Protein kinase C delta (192 Activities)

Discover Target: Prkcd

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Prkcb Protein kinase C beta (2 Activities)

Discover Target: Prkcb

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Camk2g CaM kinase II gamma (1 Activities)

Discover Target: Camk2g

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Tec Tyrosine-protein kinase TEC (25 Activities)

Discover Target: Tec

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AIRC Multifunctional protein ADE2 (8 Activities)

Discover Target: AIRC

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Septin9 Septin-9 (1 Activities)

Discover Target: Septin9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Acadvl Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (1 Activities)

Discover Target: Acadvl

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solvent:DMSO, Max Conc. mg/mL: 3.33, Max Conc. mM: 10
• Indice di rifrazione: 1.76
• Peso molecolare: 333.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 333.057 Da
• Monoisotopic Mass: 333.057 Da
• Topological Polar Surface Area: 97.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 544.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Application Protocols

No tested application protocols (e.g., WB, IHC, IF, FC) or recommended conditions are provided in the Product Data for this item. The compound is a small-molecule ligand rather than an antibody or reagent validated for those modalities.

General small-molecule handling protocols (informational, not item-specific specs):

• Stock solution: Prepare 10–20 mM in DMSO; verify complete dissolution by visual inspection and LC–MS. Store aliquots to avoid repeated freeze–thaw.
• Assay dilution: Add DMSO stocks to assay buffer with thorough mixing; maintain consistent final DMSO across wells/conditions.
• Concentration–response: Use at least 10–12 points (e.g., 3-fold serial dilution) to derive robust IC50/EC50 values; include vehicle controls.
• Quality control: Confirm identity and purity of the working lot before critical studies; document lot number and preparation details in ELN/LIMS.

For detailed, assay-specific protocols, consult your internal SOPs and the scientific literature relevant to your biological system.

Biological Roles

Scope limitation: No biological mechanism, target assignment, or potency data are specified in the Product Data for this item. The following notes provide general guidance for handling small-molecule research ligands in discovery biology; they are not claims about this specific compound.

General considerations for small-molecule ligands in chemical biology:

• Ligands intended for pathway interrogation are often designed to interact with protein active sites (e.g., kinases, enzymes) via heteroatom-mediated H-bonding and hydrophobic contacts.
• Off-target interactions and polypharmacology are common; use orthogonal assays (biochemical, biophysical, and cellular) to confirm on-target engagement.
• Validate activity windows by constructing full concentration–response curves in the intended assay matrix; monitor for aggregation or redox interference using appropriate counterscreens.
• Determine stability in the chosen biological milieu (buffered saline, serum-containing media) and track potential binding to proteins or plastics (nonspecific adsorption).

Documentation:

• For any biological interpretation, cite the lot-specific CoA and, where applicable, peer-reviewed literature or public databases (e.g., PubChem entry CID 23582824) to confirm identity and mechanism before drawing conclusions.

Research Use Note (from Product Data): For research use only.

Buffer Applications

This product is a small-molecule ligand and is not a buffering agent. Consequently, classic buffer system guidance (pKa ranges, buffer capacity, formulation recipes) is not applicable.

Practical notes for assay buffers (general guidance, not item-specific):

• Prepare concentrated DMSO stocks and dilute into assay buffers (e.g., HEPES, phosphate) while keeping final DMSO ≤0.1–1% v/v as permitted by the assay.
• To mitigate precipitation upon dilution, add stock slowly under mixing and allow brief equilibration; consider mild surfactant (e.g., 0.01–0.05% Tween-20) if compatible.
• Verify compound stability across the assay pH and ionic strength by pre-incubation and analytical confirmation (HPLC/UPLC).

Green Alternatives

Context: As a screening ligand, GSK1059615 is not a process solvent or commodity reagent; green chemistry considerations mainly concern solvent choices for dissolution, analytics, and waste minimization.

Greener solvent considerations (general guidance):

• Prefer water-buffered systems with minimal DMSO where assay-tolerated.
• For chromatography, optimize with water–ethanol or water–MeCN over more hazardous options (e.g., avoid chlorinated eluents). Ethanol can substitute for MeCN in some preparative workflows but may reduce resolution.
• For solid-phase handling, minimize solvent volumes via high-concentration DMSO stocks and microplate dispensing to reduce waste.

Illustrative comparison (general; not item-specific):

• DMSO vs DMF: DMSO offers lower volatility and better EHS profile; select DMSO whenever compatible with assay and analytics.
• MeCN vs MeOH/EtOH in LC: MeCN gives sharper peaks, but EtOH or MeOH may be acceptable greener alternatives; verify pressure/viscosity limits and selectivity changes.

Operational tips:

• Implement miniaturized assays (384/1536-well) to reduce solvent usage.
• Consolidate analytical runs and use automated fraction collection to limit one-time-use glassware and waste.

Note: No item-specific synthesis route or solvent-intensive process is associated with this catalog use; therefore, green chemistry primarily targets downstream handling.

Pharmaceutical Uses

No pharmaceutical or clinical use is claimed or supported by the Product Data. This product is provided strictly for research use only.

Relevant non-clinical contexts (general):

• May be employed as a reference ligand or tool compound in preclinical discovery research, including SAR benchmarking, comparative profiling, and mechanistic pathway studies.
• Can serve as a calibration or system-suitability control in analytical methods where its retention and ionization are appropriate, after verifying identity and purity via CoA.

Not applicable to this item:

• No pharmacopeial monograph, excipient role, dosage form guidance, or clinical manufacturing specifications are provided. Do not use in diagnostics, therapeutics, or human/animal consumption.

Physical Properties

Item-specific properties from Product Data:

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point (mp): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (bp): Not applicable/unknown for a non-volatile research solid; specific value not specified for this item; refer to CoA/Spec Sheet.
• Density, refractive index, pKa, logP, UV cut-off: Not specified for this item; refer to CoA/Spec Sheet.

Literature/general expectations for this compound class (labeled as such; not item-specific specs):

• Small-molecule kinase ligands are commonly solids with moderate-to-high aromatic content and limited aqueous solubility; they are often prepared as DMSO stock solutions (e.g., 10–20 mM) for screening.
• Many members exhibit UV absorbance in the 250–350 nm region due to conjugated aromatic/heteroaromatic systems, enabling concentration determination by UV–Vis once an extinction coefficient is known (compound-specific validation required).

Practical notes:

• If solubility is uncertain, assess by a small-scale cosolvent titration (DMSO → aqueous buffer) and confirm by HPLC/UPLC.
• Record lot-specific properties from the Certificate of Analysis (CoA) for method development and QC tracking.

Quality and Grades

Item-specific grade:

• Grade/Purity: Moligand™ (as listed in Product Data). No numeric purity is specified for this item; refer to CoA/Spec Sheet.

What Moligand™ generally indicates (informational, not a specification):

• A research-grade, small-molecule ligand suitable for screening, target validation, and chemical biology workflows, typically accompanied by identity verification (e.g., LC–MS, NMR) and chromatographic purity data on the CoA.

How to use the grade information in method development:

• Consult the CoA for lot-specific purity, residual solvents, and identity data prior to critical assays (e.g., biochemical IC50 determinations or cell-based phenotypic screens).
• If UV-based quantitation is planned, verify that the purity and chromophore are appropriate and confirm the extinction coefficient for the solvent system used.

Additional guidance:

• If trace impurities could confound biological readouts, consider a secondary purification (analytical-to-prep HPLC) and re-characterization prior to SAR or mechanism studies.
• Maintain chain-of-custody and lot tracking for reproducibility across screening campaigns.

Not provided for this item (consult CoA):

• Numeric purity (%), residual water/solvents, stabilizers, counter-ions/salt form, and metal limits are not specified for this item; refer to CoA/Spec Sheet.

Reaction and Applications

Primary use case: GSK1059615 is supplied as a ready-to-use research ligand for discovery workflows rather than as a synthetic reagent.

Research and screening applications (general, non-clinical):

• Biochemical assays: Target-engagement and enzyme inhibition assays; determine IC50/Ki values after validating concentration by analytical methods.
• Cell-based assays: Phenotypic profiling, pathway modulation studies, and probe benchmarking (DMSO ≤0.1–0.5% v/v typical), pending solubility and cytotoxicity pre-screens.
• Chemoproteomics/affinity workflows: If derivatizable, can inform on-target vs off-target binding after appropriate linker/probe design (structure confirmation from CoA/literature required).
• In vitro ADME profiling: Solubility, stability (plasma/microsomes), and permeability tests as part of comparative ligand assessment.

Not typically applicable:

• This product is not generally used as a building block or coupling partner in synthesis; reaction optimization content (catalysts, bases, temperatures) is therefore not applicable. If derivatization is intended, first obtain the full structure and functional-group map from the CoA or primary literature to design compatible transformations.

Reaction Conditions

Not typically applicable: GSK1059615 is offered as a completed research ligand, not a reaction substrate or catalyst. No item-specific reaction conditions are provided in the Product Data.

General notes if analytical handling or limited derivatization is required (not item-specific specs):

• For salt exchange or micro-purification: Reverse-phase prep HPLC, water–acetonitrile (0.05–0.1% formic acid or volatile buffer), ambient temperature; monitor by UV (254–300 nm) and MS.
• For stock preparation: Dissolve in anhydrous DMSO at 10–20 mM, vortex/sonicate as needed; filter through 0.22 µm PTFE prior to microplate dispensing if particulate is observed.
• Stability scouting: Assess under ambient light vs dark, 4 °C vs room temperature, and varying pH if aqueous work is anticipated, using LC–MS to track degradation.

For any true synthetic transformation, consult the compound’s validated structure and functional groups from the CoA or literature before selecting reagents, catalysts, or temperatures.

Safety and Handling

Authoritative safety information must be taken from the product’s SDS. The following summarizes available catalog details and prudent laboratory practice.

From Product Data:

• GHS Classification / Pictograms / Signal Word / H-Statements: Not specified for this item; refer to SDS.
• Storage Conditions: Store at 2–8 °C.
• Shipped In: Wet ice.

General laboratory precautions (not item-specific; follow SDS):

• Handle in a fume hood or well-ventilated area; avoid inhalation of dust/aerosols and contact with skin or eyes.
• Wear appropriate PPE: lab coat, safety glasses, and suitable chemical-resistant gloves.
• Avoid incompatible operations such as uncontrolled heating, strong oxidizers/reductants, and moisture-sensitive procedures unless supported by CoA/SDS guidance.
• Prevent cross-contamination of screening libraries by handling with clean, dry tools and labeled, chemically compatible containers.

First-aid overview (general):

• Skin/eye contact: Rinse with water for several minutes; remove contaminated clothing; seek medical attention per SDS.
• Inhalation: Move to fresh air; seek medical attention if symptoms occur.
• Ingestion: Rinse mouth; do not induce vomiting; obtain medical advice.

Waste and spills:

• Collect solid residues and solvent rinses in organic hazardous waste. For spills, contain with inert absorbent and clean per institutional SOPs. Defer to SDS for disposal codes and local regulatory requirements.

Solvent Selection

Applicability: As a small-molecule research ligand, solvent selection is typically driven by dissolution for stock solutions and compatibility with bioassays, analytics, and storage. No item-specific solubility data are provided; verify empirically.

General solvent guidance for kinase-directed heteroaromatics (literature/practice-based):

• Primary stock solvent: DMSO (anhydrous) is the standard due to broad solvating power and assay compatibility at ≤0.1–1% v/v final.
• Co-solvent strategies: For aqueous buffers, add DMSO stock to buffer under vigorous mixing; acceptable cosolvents include DMF or acetonitrile in analytical contexts.
• Aqueous media: Limited intrinsic solubility is common; incorporate surfactant (e.g., 0.01–0.05% Tween-20) or serum proteins only if assay-tolerated and after stability checks.
• Analytical chromatography: Reverse-phase HPLC/UPLC with water–acetonitrile (0.05–0.1% formic acid or ammonium formate) is typical. Confirm retention and ionization behavior by scouting gradients.

Small comparison (general):

• DMSO: maximal solubility, good freeze–thaw stability; may affect some enzyme assays at >0.5%.
• DMF: similar solvency, higher toxicity/odor; less preferred for bioassays.
• MeCN: excellent for LC; limited capacity for concentrated stocks.

Note: Determine solubility and stability for your lot via LC–MS recovery and short-term stress (light/heat) before committing to large screens.

Storage and Reconstitution

From Product Data:

• Storage Conditions: Store at 2–8 °C.
• Shipped In: Wet ice.

General reconstitution guidance for small-molecule ligands (not item-specific specifications):

• Upon receipt, allow the container to equilibrate to room temperature in a desiccator before opening to prevent moisture condensation.
• Prepare a concentrated DMSO stock (e.g., 10–20 mM) in an amber vial; confirm dissolution by inspection and, if critical, by HPLC/LC–MS.
• Aliquot into single-use volumes (e.g., 10–50 µL) to avoid repeated freeze–thaw; store tightly sealed. If freezing is used (e.g., −20 °C), verify stability after thaw by analytical check.
• Protect from light and moisture during storage and handling; use inert gas backfill if long-term storage is anticipated.

Not specified for this item; refer to CoA/Spec Sheet:

• Exact long-term temperature limits beyond 2–8 °C, hygroscopicity, photosensitivity, and solution stability window in DMSO or aqueous buffer.

Always defer to the item’s CoA and SDS for authoritative storage, reconstitution, and stability guidance for the specific lot supplied.

Structure and Identity

Brief overview: GSK1059615 is a cataloged small-molecule research ligand (Moligand grade) provided for screening and chemical biology applications.

Item-specific identifiers (from Product Data):

• SKU: G127955
• Product Name: GSK1059615
• CAS: 958852-01-2
• PubChem CID: 23582824
• InChIKey: 293986 (as provided)
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general, literature-level context for this compound class):

• GSK-series research ligands are typically heteroaromatic, kinase-directed scaffolds featuring multiple H-bond acceptors/donors and heteroatoms (N, O) configured for ATP-site interactions. Specific functional groups and stereochemistry for GSK1059615 should be confirmed from the CoA/Spec Sheet or primary literature.

2D structure description (general guidance):

• Expect a polycyclic/aryl–heteroaryl framework with polar functionality positioned to engage enzyme active sites; however, definitive ring systems, substitution patterns, and stereochemical elements are not specified for this item and should be verified against the CoA/Spec Sheet or authoritative databases before structural analyses or modeling.

Synthetic Utility

This catalog item is supplied as a finished small-molecule ligand and is not primarily intended as a synthetic building block.

If derivatization is contemplated (general guidance only):

• Obtain the full structure (SMILES/InChI, functional-group map) from the CoA or literature before planning transformations.
• Typical modifications of heteroaromatic ligands may include bioisosteric replacements, linker installation (e.g., amide coupling, click handles), or solubilizing group introduction; each requires confirmation that reactive handles exist and that the core tolerates the chemistry.
• Maintain compound integrity by monitoring with LC–MS, and confirm identity/purity after each step with orthogonal methods (1H/13C NMR, HRMS).

Limitations:

• Without item-specific structural disclosure in the Product Data, specific reagents, protecting-group strategies, or conditions cannot be recommended. Consult primary literature or the PubChem record (CID 23582824) for structural details prior to any synthetic work.

Target Specificity

No target, epitope, or binding specificity is provided in the Product Data for this item. The following applies:

• Target assignment, binding mode, and selectivity profiles are not specified for this item; refer to CoA/Spec Sheet and primary literature if available.
• If employing this compound as a tool ligand, confirm on-target engagement using multiple orthogonal assays (e.g., enzymology, thermal shift/DSF, CETSA, SPR/ITC) and appropriate negative controls.

Note: Any target-related statements should be supported by peer-reviewed references and validated with the lot in hand before use in decision-making workflows.

Domande frequenti

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 958852-01-2, the molecular formula is C18H11N3O2S, and the molecular weight is 333.36 g/mol. InChIKey QDITZBLZQQZVEE-YBEGLDIGSA-N.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.