DGY-06-116 - 10mM in DMSO , CAS No.2556836-50-9

CAS: 2556836-50-9 Cat. No.: D580358 Fórmula: C₃₂H₃₃ClN₈O₂ Peso molecular: 597.11

GRADE & PURITY 10mM in DMSO

Synonyms

4-((2-acrylamidophenyl)amino)-N-(2-chloro-6-methylphenyl)-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Information

DGY-06-116 DGY-06-116 is an irreversible covalent and selective inhibitor of Src with IC50 of 2.6 nM.

Targets

Src (Cell-free assay) 2.6 nM

In vitro

DGY-06-116 inhibits Src enzymatic activity. DGY-06-116 binds covalently to Src in a manner similar to SM1-71, where the p-loop must kink to establish the covalent bond.

Specifications

Sinónimos

4-((2-acrylamidophenyl)amino)-N-(2-chloro-6-methylphenyl)-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

DGY-06-116 is an irreversible covalent and selective inhibitor of Src with IC50 of 2.6 nM.

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Nomes e identificadores

Sorrisos canónicos

CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(N=C2NC3=CC=CC=C3NC(=O)C=C)NC4=CC=C(C=C4)N5CCN(CC5)C

IUPAC Name

N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

InChIKey

HLRQYOGLZWIOPA-UHFFFAOYSA-N

INCHI

1S/C32H33ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h4-15,20H,1,16-19H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)

SMILES isoméricas

CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(N=C2NC3=CC=CC=C3NC(=O)C=C)NC4=CC=C(C=C4)N5CCN(CC5)C

Peso molecular

597.11

Reaxy-Rn

35848543

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35848543&ln=

Alvos associados (humanos)

SRC Tclin Proto-oncogene tyrosine-protein kinase Src (1 Activities)

Discover Target: SRC

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

HCK Tclin Tyrosine-protein kinase HCK (1 Activities)

Discover Target: HCK

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

ERBB2 Tclin Receptor protein-tyrosine kinase erbB-2 (7851 Activities)

Discover Target: ERBB2

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

CSNK2A1 Tchem Casein kinase II alpha (3512 Activities)

Discover Target: CSNK2A1

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

DAPK3 Tchem Death-associated protein kinase 3 (2108 Activities)

Discover Target: DAPK3

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

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

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

FGFR2 Tclin Fibroblast growth factor receptor 2 (3405 Activities)

Discover Target: FGFR2

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

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

CAMK2B Tchem CaM kinase II beta (1626 Activities)

Discover Target: CAMK2B

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

CHEK2 Tchem Serine/threonine-protein kinase Chk2 (4015 Activities)

Discover Target: CHEK2

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

PDPK1 Tchem 3-phosphoinositide dependent protein kinase-1 (3758 Activities)

Discover Target: PDPK1

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

PRKAA2 Tchem AMP-activated protein kinase, alpha-2 subunit (1328 Activities)

Discover Target: PRKAA2

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

CHUK Tchem Inhibitor of nuclear factor kappa B kinase alpha subunit (3170 Activities)

Discover Target: CHUK

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

IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)

Discover Target: IKBKB

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

DAPK2 Tchem Death-associated protein kinase 2 (740 Activities)

Discover Target: DAPK2

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

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

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

PRKCE Tchem Protein kinase C epsilon (1520 Activities)

Discover Target: PRKCE

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

PRKD1 Tchem Protein kinase C mu (1904 Activities)

Discover Target: PRKD1

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

RAF1 Tclin Serine/threonine-protein kinase RAF (4169 Activities)

Discover Target: RAF1

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

ITK Tclin Tyrosine-protein kinase ITK/TSK (3699 Activities)

Discover Target: ITK

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

Alvos associados (não humanos)

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

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr4 Fibroblast growth factor receptor 4 (138 Activities)

Discover Target: Fgfr4

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Mus musculus (284745 Activities)

Explore this target

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

BaF3 (4657 Activities)

Explore this target

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

pknB Serine/threonine-protein kinase pknB (356 Activities)

Discover Target: pknB

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

CDPK1 Calcium-dependent protein kinase 1 (793 Activities)

Discover Target: CDPK1

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

CRK2 Cell division control protein 2 homolog (194 Activities)

Discover Target: CRK2

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 100 mg/mL (167.47 mM); Water: Insoluble; Ethanol: Insoluble
• Peso molecular: 597.100 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 596.241 Da
• Monoisotopic Mass: 596.241 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 925.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

No vendor‑validated protocols are provided. The following are general, non‑product‑specific handling practices for small molecules in screening workflows.

• Stock preparation (general)

  • Weigh quickly on a calibrated microbalance in low humidity. Dissolve in anhydrous DMSO to 10–50 mM. Vortex/sonicate briefly. If undissolved, consider DMF or ACN as co‑solvent. Filter (0.2 µm PTFE) if needed.
  • Quantify concentration by UV–Vis (if chromophore present), qNMR with an internal standard, or LC–MS with external calibration.

• Aliquoting and plating

  • Dispense into low‑bind tubes/plates, seal with solvent‑resistant films, and store at −80 °C. Avoid repeated freeze–thaw; use single‑use aliquots.
  • For assays, dilute into buffer to desired final concentration, keeping DMSO ≤0.1–1% v/v according to assay tolerance. Inspect for precipitation.

• Stability checks

  • Perform freeze–thaw stability, bench‑top stability (2–6 h), and light‑exposure tests. Analyze by LC–MS/UPLC to monitor degradation.

• Documentation

  • Record lot/aliquot IDs, preparation dates, solvent, concentration, and analytical confirmation. Attach the vendor CoA/SDS to your ELN entry.

These steps are general guidance and should be adapted to your lab’s SOPs and the verified structure.

Biological Roles

• Item-specific facts (from Product Data)

  • No target, pathway, or biological role information is provided.
  • Research Use Note: For research use only.

• General guidance for screening compounds

  • Without a disclosed structure or annotation, treat this item as an uncharacterized small molecule for exploratory in vitro work. Potential uses include assay development controls, hit validation workflows, and orthogonal confirmation across assay modalities (biochemical vs biophysical vs cellular), but no biological function can be inferred from the Product Data.
  • If PubChem CID metadata are consulted, confirm that any target or activity annotations correspond to the exact stereochemistry, salt form, and lot.

• Best practices

  • Establish solubility limits, aggregation propensity, and redox/photostability in the assay matrix to avoid false positives (e.g., PAINS/aggregator behavior). Incorporate detergent controls and counter‑screens where appropriate.
  • Quantify free fraction in protein‑rich media if relevant, and monitor for adsorption to plastics.

No specific biological roles are claimed or implied for this item based on the provided data.

Buffer Applications

This product is a small‑molecule screening compound; it is not a buffering agent. No buffer system or pKa information is provided in the Product Data.

• Item-specific facts (from Product Data)

  • Buffer applicability: Not specified for this item; refer to CoA/Spec Sheet.

• Practical guidance (general)

  • When using in buffered assays, prepare a concentrated DMSO stock and dilute into the working buffer (e.g., PBS, HEPES, Tris) keeping final DMSO ≤0.1–1% v/v depending on assay tolerance.
  • Verify that no precipitation occurs upon dilution into high‑salt or extreme pH buffers. If precipitation is observed, increase aqueous co‑solvent fraction or adjust pH if compatible with the compound’s stability.

No buffer recipes or pH ranges are applicable to this item absent a disclosed acid/base functionality.

Green Alternatives

Green chemistry considerations mainly pertain to solvent choices during dissolution, handling, or any optional transformations, since the compound’s intrinsic structure is undisclosed.

• Preferred dissolution and workup solvents (general guidance)

  • Consider water‑miscible, lower‑toxicity solvents first: water with small percentages of DMSO or ethanol where compatible with assays.
  • Where strong solvation is required, 2‑MeTHF or cyclopentyl methyl ether (CPME) can substitute for THF/Et2O in certain preparative steps (if chemistry is performed).

• Comparative notes (general)

  • DMSO vs DMF/NMP: DMSO has a better EHS profile than NMP; avoid NMP where possible due to reproductive toxicity concerns (regulatory watchlists).
  • ACN vs DCM: Acetonitrile is less problematic regarding halogenated waste than dichloromethane; consider ACN for chromatographic and dissolution tasks when feasible.

• Operational practices

  • Use miniaturized assay formats and low‑volume dispensing to reduce solvent use.
  • Implement closed‑cap handling, rapid weighing, and pre‑aliquoting to minimize degradation and repeated thaw cycles, reducing waste.

• Tradeoffs

  • Greener solvents may provide lower solubility or slower dissolution kinetics; verify concentration, stability, and assay compatibility experimentally.

These are general recommendations. Optimize choices with the actual structure and your institutional green‑chemistry guidelines.

Pharmaceutical Uses

No pharmaceutical or excipient role is specified. This item is provided strictly for laboratory research.

• Item-specific facts (from Product Data)

  • Intended use: For research use only; not for human or veterinary use.
  • Pharmacopeial status: Not specified for this item; refer to CoA/Spec Sheet.

• General considerations (non-clinical)

  • In pre‑formulation or discovery settings, small molecules like this may be evaluated for solubility, stability, and permeability characteristics in vitro. Any such work should remain non‑clinical and exploratory.
  • If formulation surrogates are needed for in vitro studies, common vehicles include aqueous buffers with low DMSO/ethanol content, potentially with solubilizers (e.g., HP‑β‑CD) after compatibility testing.

No claims are made regarding therapeutic indications, safety, efficacy, or dosage.

Physical Properties

Item-specific properties were not disclosed in the Product Data. Handle using conservative assumptions common for research screening compounds.

• Item-specific facts (from Product Data)

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
  • Physical state/solubility/BP/MP/density/logP/pKa/RI: Not specified for this item; refer to CoA/Spec Sheet.
  • Storage: Store at −80 °C.
  • Shipping: Dry ice packs + cold packs.

• Practical handling implications (general guidance)

  • Storage at −80 °C suggests the supplier intends to minimize degradation pathways (e.g., hydrolysis, oxidation, photolysis) that may occur at higher temperatures. Keep container tightly closed and minimize time on ice/bench.
  • For dissolution, DMSO is typically the first-choice solvent for small molecules; secondary options include DMF, ethanol, methanol, acetonitrile, or buffered aqueous media with co-solvent. Verify stability upon dissolution by LC–MS.
  • Hygroscopicity and volatility are unknown; handle in a dry environment and avoid unnecessary warming or vacuum transfer until the compound’s volatility and thermal stability are established.

• Literature/computed properties

  • Not provided here because the structure is not included in the Product Data. Consult external databases using the CAS/CID for approximate literature values if needed for computational work, and confirm against the CoA for the specific lot.

Quality and Grades

• Item-specific facts (from Product Data)

  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

• How to interpret quality for screening compounds (general guidance)

  • Suppliers typically provide small molecules at synthetic or screening grade, with purity commonly assessed by HPLC/UPLC (e.g., area% at 210/254 nm). Mass accuracy by LC–MS (±5 ppm to ±0.5 Da, depending on instrumentation) and structural confirmation by 1H NMR are common.
  • When used for biochemical or cell‑based screens, higher purity (often ≥95% by HPLC area%) and known counter‑ion/solvent content help reduce assay artifacts. If chiral, enantiomeric enrichment and assignment should be documented.

• Documentation to request/verify (general)

  • CoA: includes purity method/conditions, chromatograms, and assay results.
  • SDS: safety classification and recommended handling.
  • Spectral data: LC–MS, 1H/13C NMR; optional HRMS, elemental analysis.
  • Residual solvents/water/salts: Not specified for this item; refer to CoA/Spec Sheet.

• Stabilizers/additives

  • Not specified for this item; refer to CoA/Spec Sheet. If present, document how stabilizers may interfere with UV‑based quantitation or biological assays.

• Practical note

  • Upon receipt, consider running in‑house identity and purity checks before deploying in screens. Aliquot to minimize freeze–thaw and store at −80 °C per vendor guidance.

Reaction and Applications

This item is listed as a member of a small‑molecule/compound library rather than a general synthetic reagent. Reaction‑specific applications are therefore not typically applicable.

• Item-specific facts (from Product Data)

  • No reaction or reagent role is specified.

• Guidance for users (general)

  • Use is expected in screening campaigns (biochemical, biophysical, or phenotypic) or in method development where a defined small molecule is required as a test article.
  • If chemical transformations are intended (e.g., analog synthesis or derivatization), obtain the full structure and confirm functional group compatibility before planning protection/deprotection or coupling steps.
  • For stability during assay setup, minimize time at ambient temperature, protect from light until photostability is known, and maintain low oxygen/moisture exposure where relevant.

• Not applicable here

  • Named reactions, catalysts, and stoichiometries are not provided for this item. For synthetic use cases, consult the structural record via CAS/CID and standard literature precedents for the specific scaffold.

Reaction Conditions

No reaction conditions are applicable for this item as listed; it is supplied as a small‑molecule screening compound rather than a reagent.

• Item-specific facts (from Product Data)

  • None provided on reactivity or transformations.

• General note

  • If performing chemistry on this compound (e.g., analog preparation), consult primary literature for the exact scaffold once structural details are obtained via CAS/CID. Establish pilot reactions to benchmark solvent, temperature, catalyst/base, and purification windows and confirm product identity by LC–MS/NMR.

Safety and Handling

Safety data specific to this item are not provided in the Product Data; adopt standard small‑molecule laboratory controls and consult the SDS.

• Item-specific facts (from Product Data)

  • GHS Classification / Pictograms / Signal Word / H‑Statements: Not specified for this item; refer to SDS.
  • Research Use: For research use only.
  • Storage: −80 °C; shipped on dry ice + cold packs.

• General laboratory precautions (general guidance; defer to SDS)

  • Work in a chemical fume hood; avoid inhalation, ingestion, and skin/eye contact.
  • PPE: Lab coat, safety glasses, and appropriate chemically resistant gloves (e.g., nitrile). Change gloves regularly and after contact.
  • Prevent cross‑contamination of screening plates, tips, and balances; dedicate tools to avoid mix‑ups.
  • If dissolved in DMSO/organic solvents, be aware that these can enhance dermal absorption of solutes; practice heightened care.

• Incompatibilities & stability considerations (general)

  • Unknown for this specific compound. Until verified, avoid strong oxidizers/reducers, strong acids/bases, and prolonged light exposure. Keep solutions oxygen‑ and moisture‑limited as a precaution.

• First-aid overview (general; follow institutional SOPs)

  • Skin/eye contact: Rinse with water for ≥15 minutes; remove contaminated clothing; seek medical attention as needed.
  • Inhalation: Move to fresh air; obtain medical advice if symptoms persist.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical attention.

Always consult the SDS accompanying the lot for authoritative hazard classification and response measures.

Solvent Selection

Because the structure is not provided, select solvents using general small‑molecule solubility heuristics and stepwise testing.

• Starting point

  • Prepare a concentrated DMSO stock (e.g., 10–50 mM) if compatible; DMSO is broadly solvating and plate‑handling friendly.

• Stepwise solubility screen (general guidance)

  • Polar aprotic: DMSO, DMF, NMP, acetonitrile — good for diverse functionalities; verify stability.
  • Protic: Methanol, ethanol, isopropanol — may improve dissolution for H‑bonding solutes; watch for transesterification or acetal hydrolysis in methanol if functional groups suggest risk.
  • Aqueous systems: PBS/HEPES with 0.5–2% DMSO or 0.01–0.1% nonionic surfactant (e.g., Tween 20) can help; check for precipitation upon dilution.
  • Nonpolar: Ethyl acetate, THF, dichloromethane, toluene for nonpolar or halogenated scaffolds; ensure compatibility with plastics and assay format.

• Practical tips

  • Warm gently (≤37 °C) and vortex/sonicate to aid dissolution; avoid prolonged heating.
  • Filter 0.2 µm PTFE/nylon if particulates persist.
  • Quantify concentration by UV–Vis if chromophore exists or by qNMR/LC–MS otherwise.

• Comparison notes (general)

  • DMSO vs DMF: DMSO is preferred for bioassays; DMF can be more aggressive to plastics.
  • ACN vs alcohols: ACN offers low viscosity and rapid evaporation; alcohols can alter assay membranes and protein stability at modest percentages.

All solvent choices should be validated experimentally for the specific lot.

Storage and Reconstitution

• Item-specific facts (from Product Data)

  • Storage Conditions: Store at −80 °C.
  • Shipped In: Dry ice packs + cold packs.
  • Appearance / Formulation: Not specified for this item; refer to CoA/Spec Sheet.

• Reconstitution (general guidance)

  • If supplied as a solid or dry film: Allow vial to equilibrate in a desiccator on ice to avoid condensation, then briefly warm to 0–4 °C before opening. Add anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM). Mix by vortex/short sonication. If insoluble, consider DMF or ACN; for aqueous use, dilute from the organic stock into buffer.
  • If supplied pre‑dissolved: Verify the solvent (often DMSO) and concentration on the label/CoA before aliquoting.

• Aliquoting and storage

  • Prepare single‑use aliquots, cap tightly, inert with nitrogen/argon if feasible, and store at −80 °C in light‑protective secondary containment. Avoid repeated freeze–thaw cycles.
  • Record preparation and expiry dates; implement periodic LC–MS/HPLC re‑checks for long‑term stored stocks.

• Stability and compatibility

  • Specific stability data, peroxide levels, water content, and UV cutoff: Not specified for this item; refer to CoA/Spec Sheet. Until known, protect from light, moisture, and air.

For authoritative handling and stability details, defer to the lot‑specific CoA and SDS.

Structure and Identity

Brief overview: This SKU is listed as part of a small‑molecule/compound library offering. Item‑specific structural identifiers are largely not disclosed in the Product Data.

• Item-specific facts (from Product Data)

  • SKU: D580358 (Aladdin Scientific)
  • Product Name: DGY-06-116
  • CAS: 2556836-50-9
  • CID: 154573782
  • InChIKey: 124833 (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

  • 2D/3D structure, ring systems, functional groups, and stereochemistry: Not available in the Product Data. Please consult the Certificate of Analysis (CoA) or structure file provided with the screening set for definitive structural details.

• Notes for database cross-reference (general guidance)

  • With the provided CAS and PubChem CID, users can retrieve full structure (SMILES, InChI, formula) from external databases for computational needs, docking, or structure-based property estimation. Ensure that any downloaded record matches the exact vendor lot and stereochemical assignment.

• Identity confirmation practices (general)

  • Typical orthogonal checks include LC–MS (ESI±), exact mass confirmation, 1H/13C NMR, and purity assessment by HPLC/UPLC with diode-array detection. Where stereochemistry is relevant, chiral HPLC or VCD/ORD may be appropriate.

Synthetic Utility

The Product Data do not provide a structure or functional group information, so specific synthetic roles cannot be assigned.

• Item-specific facts (from Product Data)

  • No functional groups, leaving groups, or protecting groups disclosed.

• General guidance

  • If you plan to derivatize or incorporate this molecule into analog campaigns, retrieve the full structure and assess handles for diversification (e.g., aryl halides for cross‑coupling, amines/acids/alcohols for amide/ester/urea formation).
  • Confirm chemical stability to intended reaction conditions (acid/base, redox, heat), and consider late‑stage functionalization strategies if core scaffolds are sensitive.
  • For chiral molecules, maintain enantiopurity via chiral resolution or asymmetric synthesis, and document enantiomeric excess by chiral HPLC.

Absent structure, no further synthetic utility details can be provided for this SKU.

Target Specificity

Target, epitope, or biological specificity is not provided in the Product Data.

• Item-specific facts (from Product Data)

  • Target/Pathway/Mode of action: Not specified for this item; refer to CoA/Spec Sheet.

• General guidance

  • If using this molecule in screening, establish concentration–response curves, counterscreens against common assay interferences, and orthogonal readouts (e.g., biochemical vs biophysical) to assess specificity and mitigate artifacts such as aggregation or redox cycling.

No further specificity information can be stated without disclosed structure or annotation.