GSK030 - Moligand™ , CAS No.G610681

CAS: G610681 Cat. No.: G610681 PubChem CID: 121437257

GRADE & PURITY Moligand™

Synonyms

GSK3212030A

Storage

Room temperature

Specifications

Synonyms

GSK3212030A

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

Canonical Smiles

CC(C(=O)c1c[nH]c2c1cccc2)Sc1n[nH]c(n1)c1c(Cl)cncc1Cl

IUPAC Name

2-[[5-(3,5-dichloropyridin-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one

InChIKey

BAABPIIOLPSIKR-UHFFFAOYSA-N

INCHI

1S/C18H13Cl2N5OS/c1-9(16(26)11-6-22-14-5-3-2-4-10(11)14)27-18-23-17(24-25-18)15-12(19)7-21-8-13(15)20/h2-9,22H,1H3,(H,23,24,25)

PubChem CID

121437257

Application Protocols

No tested applications or recommended dilutions are provided in the Product Data for GSK030.

General RUO protocols for small-molecule ligands (illustrative; not item-specific specifications)

• Stock preparation: Dissolve in anhydrous DMSO to 10–50 mM. Filter (0.22 µm PTFE) if particulates persist. Aliquot and store per Storage section.
• Biochemical assay setup: Prepare a serial dilution (1:3 or 1:2) across 8–12 points; keep final DMSO constant across wells (e.g., 0.5% v/v). Include positive/negative controls and vehicle controls.
• Cell-based assays: Verify cell tolerance to DMSO; pre-screen for cytotoxicity of vehicle and compound. Monitor precipitation/micelle formation microscopically when possible.
• Biophysical binding: For SPR/ITC/MST, match solvent/buffer composition between ligand and sample; degas buffers; confirm absence of aggregates (DLS or detergent control).

Item-specific application data (WB, IHC, IF, FC, etc.) are not applicable to small molecules and are not provided.

Biological Roles

Item-specific biological targets or mechanisms for GSK030 are not provided in the Product Data.

General considerations for small-molecule ligands

• Such compounds may act as enzyme inhibitors/activators, receptor ligands, or protein–protein interaction modulators, depending on structure.
• Without target annotation, experiments should include broad counterscreens to differentiate on-target effects from off-target/assay interference.
• If PubChem CID 121437257 corresponds to a known literature tool, consult primary sources for any reported biochemical potency, selectivity panels, and physicochemical liabilities (aggregation, redox activity, fluorescence interference).

Best practices

• Establish selectivity profiling across related target families (e.g., kinases, bromodomains) before deep biological interpretation.
• Verify chemical stability in assay media (pH 6.5–7.5), serum, and microsomes if ADME-relevant behavior is of interest (for research only).
• Implement time-course studies to distinguish reversible engagement from time-dependent inactivation or covalent behavior (if suspected by chemistry).

Scope note

• No clinical or therapeutic roles are implied. This product is provided strictly for research use only (RUO).

Buffer Applications

This product is a small-molecule ligand/library compound and is not a buffering agent. Conventional buffer system design is generally not applicable.

Practical guidance for assay buffers (general)

• Use standard biological buffers (e.g., HEPES, PBS, Tris) validated for your target and assay format.
• Maintain low final DMSO (≤0.1–1% v/v) to balance solubility and biological tolerance.
• Include detergent (0.01–0.05% Tween-20 or Triton X-100) in biophysical assays if aggregation is a risk.

Item-specific buffer data (pKa, buffer capacity) are not applicable and are not provided.

Green Alternatives

While GSK030-specific solvent and process data are not provided, greener choices can often be integrated into handling, formulation, and analytical workflows.

Greener dissolution and handling (general)

• Prefer water-first strategies with minimal DMSO when feasible (e.g., DMSO stocks diluted into buffered saline with ≤0.5% DMSO final).
• For extractions/workups during any in-house synthesis or purification, choose ethyl acetate, 2-MeTHF, CPME, IPAc, or isopropanol over chlorinated solvents where compatible.

Illustrative comparison (general; not item-specific)

• DMSO vs DMF/NMP: DMSO has a better EHS profile for bioassays; avoid DMF/NMP in biological contexts.
• 2-MeTHF/CPME vs THF/Et2O: greener ethers with reduced peroxide hazard and higher boiling points; validate solubility.
• IPA/EtOH vs MeOH/ACN: lower toxicity for workups; for LC–MS, ACN/MeOH may still be required—minimize volumes and recover solvents via fraction collection and recycling when possible.

Operational practices

• Use microscale assays to reduce solvent consumption.
• Implement closed-vial handling and low-dead-volume systems in LC–MS to minimize waste.
• Capture and segregate solvent waste for distillation/recovery when consistent with institutional policies.

Caveat

• Always ensure that greener alternatives do not compromise compound stability, assay signal, or selectivity; perform a brief compatibility screen before program-wide adoption.

Pharmaceutical Uses

No pharmacopeial status or excipient/formulation role is provided for GSK030, and none should be inferred.

Context (general, RUO)

• Compounds in screening libraries may serve as tool molecules in discovery biology and early SAR, but they are not approved excipients and are not for human or veterinary use.
• If formulation-like studies are required for research (e.g., in vitro dosing, permeability models), employ research-grade vehicles (DMSO stocks, aqueous media with minimal cosolvent) and document compositions.

Documentation

• Any references to GMP, ICH, or pharmacopeial monographs are not applicable to this RUO product.

Item-specific details

• Pharmacopeial listings, dosage form compatibilities, and clinical formulation data: Not specified for this item; refer to CoA/Spec Sheet.

Physical Properties

Item-specific physicochemical properties are not disclosed in the Product Data for GSK030.

Item-specific (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.
• Melting point (mp): Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point (bp): Not specified for this item; refer to CoA/Spec Sheet.
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility: Not specified for this item; refer to CoA/Spec Sheet.
• pKa/logP/refractive index: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/practice, not product specifications)

• Screening ligands similar to GSK-series tools are often handled as DMSO stock solutions (10–50 mM) due to limited aqueous solubility.
• If water solubility is uncertain, consider cosolvent systems (e.g., DMSO:buffer 1–5% v/v) and include a brief solvent-tolerance screen for the biological assay.
• For solid compounds with unknown mp, perform micro-melting point or DSC as needed to support formulation and stability studies.
• If lipophilicity and ionization are needed for method development, derive cLogP (computational) and pKa (UV–pH or potentiometric) and validate experimentally.

Analytical method setup (general)

• Start with LC–MS using a C18 column, water/acetonitrile + 0.1% formic acid, 5–95% ACN over 10–15 min; tune based on retention.
• For purity assessment, pair LC–UV at 210–280 nm with MS; add NMR (1H, 13C) and HRMS for identity confirmation when structural fields are not provided.

Quality & Grades

Item-specific grade

• Grade/Purity: Moligand™ (as provided). Numeric purity and impurity profile are not specified for this item; refer to CoA/Spec Sheet.

What Moligand™ implies (general description)

• Moligand™ denotes compounds curated for ligand discovery, screening, and chemical biology workflows. Such offerings typically emphasize:
  • Structural integrity suitable for target engagement studies.
  • Consistent lot-to-lot quality appropriate for assay reproducibility.
  • Availability in formats supporting screening (e.g., DMSO-soluble solids).

Recommended quality verifications (general; not a specification)

• Confirm identity by HRMS and 1H NMR against a reference spectrum (when supplied).
• Assess chromatographic purity by LC–UV/MS; target thresholds should be set by your internal SOPs (e.g., ≥95% for primary screening, higher for probe work), since a numeric guarantee is not specified here.
• Check for residual solvents and inorganic residues if your application is sensitive (e.g., biophysical binding, cryo-EM grids).

Documentation

• For this specific item, detailed purity %, residual solvent limits, water/peroxide/metal content, UV cutoff, or stabilizers are Not specified for this item; refer to CoA/Spec Sheet. If your application requires these parameters, request the current lot CoA prior to use.

Reaction & Applications

Manufacturer Applications are not provided for this listing. Given its placement in a small-molecule/compound library and Moligand™ grade, GSK030 is best treated as a research ligand/tool compound rather than a synthetic reagent.

Typical research applications for library ligands (general)

• Biochemical/biophysical assays: enzyme inhibition/activation, binding by SPR, ITC, MST, DSF, or thermal shift.
• Cell-based assays: pathway modulation, target engagement (CETSA), phenotypic screens with defined solvent ceilings.
• Chemoproteomics: when appropriately functionalized or derivatized, may be used for pulldown/competition studies.
• Structural biology: co-crystallization/soaking or cryo-EM map stabilization if solubility and stability allow.

Analytical and validation tips

• Establish dose–response curves across at least 8–12 points; include vehicle controls (DMSO only) and orthogonal readouts where possible.
• Confirm compound integrity during the assay window by LC–MS to exclude degradation/aggregation artifacts.
• Evaluate PAINS/aggregator risk computationally and experimentally (detergent controls, dynamic light scattering).

Not typically used for

• Stoichiometric synthetic transformations, catalysis, or as a general building block—unless independently validated by your route design. For synthetic uses, consult structure-specific literature (via PubChem CID 121437257) and verify feasibility.

Reaction Conditions

No transformation-specific conditions are provided for GSK030, and the product is not positioned as a reagent or catalyst.

General guidance if derivatization is pursued (structure-dependent, literature-based principles)

• Cross-coupling: Typically Pd-catalyzed in dioxane/2-MeTHF/DMF with bases like K3PO4 or Cs2CO3 at 60–110°C; strictly structure-dependent.
• Amide formation: HATU/EDC in DMF/DCM with DIPEA at 0–25°C; monitor for epimerization if chiral centers are present.
• SNAr on activated heteroaryl: Polar aprotic solvent (DMSO/DMF), mild base, 25–80°C.

Assay use conditions (general)

• Stock solutions: 10–50 mM in DMSO; store as aliquots to avoid freeze–thaw.
• Working concentrations: Determine empirically; include vehicle controls and orthogonal readouts.

Important note

• The above are general literature practices and are not item-specific specifications. For confirmed conditions and compatibility, first establish the exact structure (e.g., via PubChem CID 121437257) and validate on small scale.

Safety & Handling

Safety data specific to GSK030 is not provided in the Product Data. Handle as a research chemical of unknown hazard profile.

Item-specific (from Product Data)

• GHS Classification: Not specified for this item; refer to SDS.
• Signal Word / H-Statements / Pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (defer to SDS for authoritative guidance)

• Wear appropriate PPE: lab coat, safety glasses, and nitrile gloves; use additional skin/eye protection if aerosol or dust may form.
• Work in a chemical fume hood to avoid inhalation of dusts or vapors from stock solutions.
• Avoid contact with strong oxidizers and strong acids/bases until compatibility is known.
• Prevent environmental release; collect waste in halogenated or non-halogenated organic waste streams as appropriate to the solvent matrix.

First-aid overview (general)

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

Spills and stability (general)

• Small spills: Absorb with inert material (vermiculite), then dispose as chemical waste.
• For unknown stability, avoid prolonged light and heat; store tightly closed. See Storage section for item-specific storage.

Regulatory note

• For research use only (RUO). Not for human or veterinary use.

Solvent Selection

With structural/solubility data not specified for GSK030, solvent choice should follow best practices for small-molecule screening compounds.

General dissolution strategy

• Primary stock: DMSO at 10–50 mM is the standard starting point for screening libraries.
• For assay use, dilute into aqueous buffers maintaining final DMSO ≤0.1–1% v/v (as tolerated by the assay/biology).
• If insoluble in neat DMSO or precipitation occurs upon dilution, consider co-solvent systems: DMSO + PEG400, DMSO + ethanol, or DMSO + cyclodextrin carriers.

Polarity and miscibility (general guidance)

• DMSO and DMF: high polarity, miscible with water and most organics; maximize solubilization for polar and moderately lipophilic ligands.
• ACN/MeOH/EtOH: useful for analytical prep and mobile phases; watch for protein denaturation in bioassays.
• 2-MeTHF/EtOAc/IPAc: greener choices for workups/extractions if nonpolar character permits.

Quick comparison (general, not item-specific specs)

• DMSO: highest solvency; biological tolerance up to ~1% v/v typical.
• DMF/NMP: strong solvents but less favored in bioassays; prefer for synthetic handling only.
• PEG400: improves apparent solubility; increases viscosity and may affect diffusion-limited assays.

Practical tips

• Verify no visible precipitate after assay dilution (centrifuge/filtration if needed).
• Record and report the final solvent composition for reproducibility and data integrity.

Storage & Reconstitution

Item-specific storage

• Storage Conditions (as provided): Room temperature.
• Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General best practices for RUO small molecules (not product specifications)

• If supplied as a solid: Store tightly closed, desiccated, and protected from light. Upon first use, subdivide into small single-use aliquots after preparing DMSO stock to avoid repeated exposure.
• If supplied in solution: Minimize freeze–thaw cycles; consider aliquoting and storing at recommended temperature. Verify stability periodically by LC–MS.

Reconstitution guidance (general)

• Dissolve in anhydrous DMSO to prepare a 10–50 mM stock. Vortex/sonicate briefly if needed. If solubility is limited, warm gently to 30–37°C (avoid prolonged heating).
• For aqueous use, dilute DMSO stock into buffered media while mixing to avoid local supersaturation. Keep final DMSO within the assay’s tolerated range (typ. ≤0.1–1% v/v).
• If precipitation occurs, consider co-solvents (up to small percentages of PEG400, ethanol) or cyclodextrin carriers; always re-verify biological tolerance.

Stability note

• When structural data are unavailable, confirm short-term stability under your storage and assay conditions by periodic LC–MS checks.

RUO statement

• For research use only. Not for human or veterinary use.

Structure & Identity

Brief overview: GSK030 (SKU G610681) is listed in our small-molecule/compound library category (Moligand™ grade), intended as a research ligand/tool compound. Item-specific structural identifiers are largely not disclosed in the Product Data.

Item-specific (from Product Data)

• Product Name: GSK030
• SKU: G610681
• CAS: G610681 (as provided; not a standard CAS RN format)
• PubChem CID: 121437257 (catalog identifier provided)
• InChIKey: 19378 (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 description

• Functional groups, ring systems, stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.

Notes on identifiers

• The provided CAS and InChIKey appear non-standard/truncated. For structure-based work, users commonly resolve identity via the provided PubChem CID 121437257 (literature identifier) and then confirm against the Aladdin CoA/Spec Sheet for this specific lot.

Best practice

• Before docking, QSAR, or analytical method development, obtain the authoritative structural representation (SMILES/InChI) from the product CoA or confirm via NMR/HRMS after receipt.

Synthetic Utility

GSK030 is presented as a library ligand/tool compound rather than a synthetic building block; therefore, synthetic utility is limited unless your program repurposes the scaffold.

General considerations

• If the structure (via PubChem CID 121437257) reveals amenable handles (e.g., aryl halide, nitrile, amide, heteroaryl), downstream derivatization may support SAR: cross-coupling (Suzuki/Negishi/Buchwald–Hartwig), amidation, or SNAr.
• For probe development, consider installation of linker/affinity tags (alkyne/azide for CuAAC, biotin handles, photoaffinity diazirines) at positions tolerant to substitution.
• If chiral centers exist, plan for enantioselective synthesis or chiral resolution to maintain biological relevance.

Caveats

• Without item-specific structure and reactivity, no named-reaction compatibility or protective-group strategy can be guaranteed.
• Confirm chemical stability of the core under proposed conditions (acid/base, redox) using small-scale tests and LC–MS tracking.

Item-specific reactivity data, protecting group recommendations, and synthetic routes are Not specified for this item; refer to CoA/Spec Sheet and primary literature corresponding to the authenticated structure.

Target Specificity

Target, epitope, and specificity details are not provided in the Product Data for GSK030.

Item-specific data

• Antigen/target name: Not specified for this item; refer to CoA/Spec Sheet.
• Mechanism/class (e.g., kinase inhibitor, reader domain ligand): Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity/clone/isotype: Not applicable; this is a small molecule, not an antibody.

Guidance

• If PubChem CID 121437257 corresponds to a literature-described tool, consult the primary publication for target panel selectivity and validate in-house with orthogonal assays before drawing mechanistic conclusions.

Frequently Asked Questions

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 room temperature.

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

The CAS Number is G610681. InChIKey BAABPIIOLPSIKR-UHFFFAOYSA-N.

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.