GSK1379725A - 10mM in DMSO , CAS No.1802251-00-8

CAS: 1802251-00-8 Cat. No.: G654760 Formula: C₂₃H₂₃FN₆O₃ Peso molecolare: 450.47 PubChem CID: 44525934

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

GSK1379725A is a selective BPTF ligand with a K d of 2.8 uM, showing no binding activity for Brd4.

In Vitro

From the NMR titration of GSK1379725A, the bound and unbound resonances are separated by 171 Hz, providing an upper bound for the chemical exchange rate. Assuming an association rate of 1×10 8 M -1 s -1 as a high end for a range of protein-small molecule interactions, (e.g., chymotrypsin: proflavin k 1 =1.2×10 8 M -1 s -1 ), an upper K d of 8 μM is estimated from this experiment. For a more accurate determination with a non-fluorinated protein, ITC is used as a complementary direct binding assay using unlabeled BPTF. A K d of 2.8 μM is obtained, consistent with our intermediate exchange resonance broadening by PrOF NMR. Although GSK1379725A has been demonstrated to be selective over Brd4, a full selectivity panel against other bromodomains will be needed. A database search using ChEMBL only showed GSK1379725A to be active in five cellular assays with an EC 50 of 500 nM carried out. Additionally, no kinase activity has been reported for GSK1379725A despite the growing screening use of the PKIS library. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

Specifiche e purezza

10mM in DMSO

Meccanismi biochimici e fisiologici

GSK1379725A is a selective BPTF ligand with a K d of 2.8 uM, showing no binding activity for Brd4.

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

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

Nomi e identificatori

Isomeri SMILES

COC(=O)C1=CC(=CC=C1)NC(=O)NC2CCN(C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)F

PubChem CID

44525934

Peso molecolare

450.47

Application Protocols

Item-specific Product Data

• Tested applications and recommended dilutions: Not specified for this item; refer to any available CoA/technical note.

General usage examples (non-item-specific)

• Stock preparation: Dissolve in anhydrous DMSO to create a 10–50 mM stock. Vortex and, if needed, sonicate briefly. Filter through 0.22 µm PTFE if particulate persists in organic media.
• Plate-based assays: Dilute stock into assay buffer to the desired concentration ensuring final DMSO ≤0.1–1% v/v. Include vehicle controls and, if possible, a positive control relevant to the biological pathway under study.
• Stability check: After dilution, visually inspect for precipitation and confirm concentration by LC or UV at time zero and at the assay endpoint for stability tracking.
• Storage of working solutions: Short-term storage at 2–8°C may be acceptable for diluted solutions if stability is demonstrated; otherwise prepare fresh.

Biological Roles

Item-specific Product Data

• No target, pathway, or mode-of-action information is provided in this listing.

General considerations for small-molecule probes (not item-specific; no clinical claims)

• Potential roles: Depending on structure, small molecules may modulate enzymes, receptors, ion channels, transporters, or protein–protein interactions. For GSK1379725A, consult primary literature or PubChem CID 44525934 to determine any reported targets before designing assays.
• Off-target and assay interference: Fluorescence, redox activity, colloidal aggregation, or metal chelation can confound readouts. Employ orthogonal assays, detergent controls, and counter-screens to differentiate true on-target effects from artifacts.
• ADME-relevant traits: Ionization state, lipophilicity, and polar surface area drive permeability and solubility. Since these are not provided here, measure or predict them prior to cell-based work to set dosing and exposure windows.
• Biochemical compatibility: Confirm that vehicle concentration (e.g., DMSO) and pH/ionic strength of the buffer do not perturb the biological system more than the compound itself.

Research-use only

• This product is for laboratory research use only. It is not intended for diagnostic, therapeutic, or other clinical applications.

Buffer Applications

Not typically applicable

• GSK1379725A is a discrete small molecule, not a buffering agent. It does not define buffer capacity or pH ranges in typical lab practice.

Practical notes for assay buffers (general)

• When dosing into aqueous buffers, maintain a low final percentage of organic cosolvent (commonly DMSO ≤0.1–1% v/v) and confirm that the compound remains in solution over the assay timeframe.
• If the compound is ionizable (unknown here), buffer pH relative to its pKa will influence solubility and target engagement. Determine pKa experimentally or from literature before sensitive assays.
• Use low-binding labware and include inert carrier protein (e.g., 0.1% BSA) if nonspecific adsorption is suspected.

Green Alternatives

Applicability note

• This product is a discrete screening compound rather than a process solvent or reagent. Green chemistry considerations primarily relate to the choice of dissolution medium and assay workflow, not to replacing the compound itself.

Greener choices for handling and assays (general guidance)

• Solvent selection: Prefer water or aqueous buffers where feasible. If an organic cosolvent is required, consider ethanol or isopropanol over DMF/NMP when chemically compatible and when activity permits.
• DMSO stewardship: While DMSO is common for stocks, minimize its final assay concentration (≤0.1–0.5%) to reduce environmental and biological impact. Use small-volume, sealed aliquots to limit waste.
• Microdosing/miniaturization: Adopt low-volume screening formats (e.g., 384/1536-well) to cut solvent consumption and waste generation.
• Waste management: Segregate halogenated from non-halogenated organic waste. Use volatile, LC–MS–friendly buffers (ammonium acetate/formate) to facilitate solvent recovery where possible.

Comparison (general, non-item-specific)

• Option: Ethanol as cosolvent — Pros: renewable, lower toxicity; Cons: narrower solubilizing scope than DMSO/DMF.
• Option: 2-MeTHF/CPME for synthetic steps (if you derivatize the compound) — Pros: improved safety/greenness over THF/Et2O; Cons: not typically relevant to screening stocks.

Pharmaceutical Uses

Not applicable for approved pharmaceutical use

• This item is supplied for research use only and is not intended for human or veterinary use, nor for ex vivo diagnostics.

Formulation-related research (general, non-clinical)

• Pre-formulation screening: Solubility and stability can be profiled across vehicles (aqueous buffers, cosolvent systems, lipid-based vehicles) to inform in vitro study design.
• Reference standard: May be employed as an analytical standard in nonclinical method development (e.g., LC–MS quantitation) when identity and purity are verified.
• Salt/surface form: If a salt form or solvate is provided (not specified here), it may impact dissolution rate and stability; consult the CoA for counter-ion and content.

Regulatory status

• No pharmacopeial monograph or excipient designation is indicated. Any translation to regulated applications would require additional qualification and is outside the scope of this product.

Physical Properties

Item-specific 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.

Typical/literature-type information (not item-specific; verify for your use)

• Melting point (literature/computed): Not available in this listing; consult PubChem CID 44525934 or supplier CoA for an exact value.
• Boiling point (literature): Not applicable/rarely reported for complex drug-like solids; decomposition may precede boiling under ambient pressure.
• Density, refractive index: Not typically reported for solid screening compounds; check CoA if required.
• LogP/logD, pKa(s): Often available via cheminformatics prediction or PubChem; not specified here. Verify experimentally if these parameters are critical to your protocol (e.g., permeability or solubility modeling).
• Solubility: Not specified for this item. As a general practice for drug-like library members, initial dissolution is attempted in anhydrous DMSO to prepare concentrated stocks (e.g., 10–50 mM), then diluted into assay buffers. Actual solubility must be confirmed empirically for your batch/assay conditions.

Notes for practitioners

• Hygroscopicity/polymorphism: Not specified. If precise solid-state behavior matters (e.g., for crystallography or formulation screens), perform a small-scale pretest (DSC/TGA, PXRD) and consult the CoA.
• UV/Vis absorbance: Not specified. If using in photometric assays, record a baseline spectrum in the intended solvent to identify interference windows.

Quality and Grades

Item-specific Product Data

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

Guidance for interpreting grade/purity in small-molecule libraries (general)

• Library compounds are typically supplied at research grade suitable for screening, hit validation, and method development. Actual purity is commonly established by HPLC/UPLC with UV (and sometimes ELSD/MS) and confirmed by MS and/or 1H NMR.
• Reporting conventions: Purity is often stated as area% (HPLC) at a defined wavelength and gradient. If an absolute purity threshold is critical to your study (e.g., >98% by qNMR for biophysical assays), request and review the lot-specific CoA.
• Stabilizers/additives: None are listed for this item. If a stabilizer or counter-ion is present (e.g., TFA salt), it will appear on the CoA. Such components can influence solubility, pH on dissolution, and assay interference.
• Suitability: For analytical use, medicinal chemistry screening, and basic research. Not certified for clinical or GMP applications. If you need low-residual-solvent content, metal analysis, or chiral purity, contact us for capabilities or custom QC.
• Trace specifications (water, peroxides, metals, UV cutoff): Not specified for this item; refer to CoA/Spec Sheet.

Reaction and Applications

Item-specific Product Data

• Manufacturer applications: Not specified beyond listing as a small-molecule library compound.

Research applications (general, non-target-specific)

• Screening and hit validation: GSK1379725A can be used as a discrete test article in high-throughput or focused assays to probe biochemical or cellular responses. Typical uses include potency ranking, early ADME profiling, and orthogonal assay confirmation.
• Reference material: Serves as a comparator or control when evaluating related analogs in structure–activity relationship (SAR) studies. Where literature precedent exists (consult PubChem/primary papers), it may function as a chemotype benchmark—verify before assuming activity.
• Method development: Useful for calibrating sample preparation, chromatographic retention, and MS response within the chemical space it occupies.
• Biophysical assays: If soluble, can be tested in thermal shift (DSF), SPR, MST, or NMR binding formats to explore potential target engagement; ensure vehicle compatibility and confirm aggregation-free behavior (use DLS/detergents as needed).

Practical tips

• Prepare fresh DMSO stock at known concentration; confirm by UV or quantitative NMR if critical.
• Avoid repeated freeze–thaw cycles; aliquot stocks into single-use vials or plates.
• Check for PAINS/aggregator flags using cheminformatics tools; include counterscreens (detergent, redox, fluorescence interference) accordingly.
• Document lot number and CoA purity when reporting results to ensure reproducibility.

Reaction Conditions

Not typically applicable

• This product is not supplied as a reagent or catalyst; therefore, canonical reaction conditions (solvent, temperature, catalysts, yields) are not applicable.

If chemical modification is planned (general guidance)

• Use standard medicinal chemistry conditions appropriate to the functional groups present in the known structure (consult PubChem/primary literature). Select solvents considering green chemistry principles when feasible (e.g., EtOH, 2-MeTHF).
• Verify stability to acids/bases/oxidants before committing to multi-step sequences by running small-scale stress tests.

Safety and Handling

Item-specific Product Data

• GHS classification: Not specified for this item; refer to SDS.
• Signal word: Not specified for this item; refer to SDS.
• H-statements and pictograms: Not specified for this item; refer to SDS.
• Storage: Store at -80°C (per product listing). Shipments are made on dry ice packs + cold packs to maintain low temperature.

General laboratory safety guidance (not item-specific; follow your SDS/inst. policies)

• PPE: Wear lab coat, safety glasses, and appropriate chemical-resistant gloves. Work in a fume hood to avoid inhalation of dust or aerosols.
• Handling: Minimize exposure to ambient humidity and repeated freeze–thaw. Warm only briefly on ice or at RT to aliquot; promptly return unused material to -80°C.
• Incompatibilities: Unknown for this specific item. As a precaution, avoid strong oxidizers and strong acids/bases until compatibility is known from SDS/CoA.
• First aid (overview): In case of skin/eye contact, rinse with water for at least 15 minutes. If inhaled, move to fresh air. If ingested, rinse mouth. Seek medical attention as needed. Always defer to the SDS for authoritative instructions.
• Spill/accidental release: Avoid dust generation. Absorb solids with inert material; collect in a sealable container for disposal per institutional guidelines.
• Waste: Dispose of as organic laboratory waste in accordance with local regulations and your institutional EHS guidance.
• Note: Absence of hazard statements in this listing does not imply absence of hazard. Always consult the current SDS before use.

Solvent Selection

Item-specific Product Data

• Solubility parameters: Not specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule library members (not item-specific)

• Primary stock solvent: Anhydrous DMSO is the standard for preparing concentrated stocks (e.g., 10–50 mM) due to its broad solubilizing power and compatibility with bioassays at low final %.
• Secondary options: DMF or NMP can dissolve some poorly soluble chemotypes; methanol or ethanol can be used for less lipophilic compounds. For aqueous use, co-solvent systems (DMSO/H2O) or inclusion of surfactants (0.01–0.1% Tween-20) may assist.
• Buffer dilution: Keep final DMSO ≤0.1–1% v/v in biochemical/cell assays to minimize vehicle effects. Pre-warm solutions and vortex/sonicate as needed to aid dissolution.
• Polarity and ionization: If the compound is ionizable (unknown here), adjust pH to favor the soluble form (basic compounds dissolve better in acidic media and vice versa). Use volatile buffers if LC–MS analysis follows.
• Precipitation control: After dilution from DMSO into aqueous media, watch for precipitation or haze over time; verify concentration by UV or LC at point of use.
• Adsorption mitigation: For sticky/hydrophobic chemotypes, use low-bind plastics or glass vials and include carrier protein (e.g., 0.1% BSA) if assay permits.
• Filtration: If sterile solutions are required, use 0.22 µm PTFE (for organic) or PES/nylon (for aqueous) filters compatible with the solvent system.

Storage and Reconstitution

Item-specific Product Data

• Storage conditions: Store at -80°C.
• Shipping: Shipped on dry ice packs + cold packs to maintain low temperature.
• Appearance and form: Not specified for this item; refer to CoA/Spec Sheet.

General reconstitution guidance (not item-specific)

• Solvent: Use anhydrous DMSO to prepare a concentrated stock (e.g., 10–50 mM), unless solubility or stability data indicate a better option. Record the exact concentration and date.
• Aliquoting: Divide the stock into single-use aliquots (e.g., low-bind microtubes or sealed plate wells) to avoid repeated freeze–thaw cycles.
• Freeze–thaw: Minimize cycles. Thaw on ice or at room temperature briefly, mix gently, and promptly return unused material to -80°C.
• Light/moisture sensitivity: Not specified. As a precaution, protect from light (amber vials) and moisture (use desiccant) until use.
• Aqueous dilutions: Prepare immediately before use. Confirm that the compound remains in solution upon dilution to the final assay conditions.
• Stability documentation: For critical experiments, establish an internal stability profile (e.g., LC–UV/MS at t=0, 24 h, 72 h) at storage and working temperatures. Always defer to the lot-specific CoA for any available stability/shelf-life information.

Research Use Note

• For research use only.

Structure and Identity

Item-specific Product Data

• Product name: GSK1379725A (SKU G654760)
• CAS: 1802251-00-8
• PubChem CID: 44525934
• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
• 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.

Context and general notes

• Classification: Small-molecule screening compound (library member). Often supplied for target identification, assay development, and SAR exploration in discovery research.
• Structural features: The detailed 2D/3D structure is not provided in this listing. For researchers needing exact atom connectivity, stereochemistry, and functional group annotation, consult PubChem CID 44525934 or the Certificate of Analysis (CoA) for this lot.
• Descriptive 2D structure (general): Without a disclosed SMILES/InChI, a reliable text description of ring systems, heteroatoms, or stereocenters cannot be provided here without risk of error. Please refer to authoritative databases (PubChem) or the product CoA for definitive structural drawings.

Synthetic Utility

Limited applicability

• GSK1379725A is offered as a finished small molecule for screening rather than as a synthetic building block or reagent. No functional-group–specific reactivity or protecting-group strategy is provided for this item.

General guidance (if derivatization is contemplated)

• Without a disclosed structure in this listing, it is not possible to outline specific transformations (e.g., cross-coupling handles, amide couplings). If you plan to synthesize analogs or attach tags (biotin/fluorophores), retrieve the exact structure from PubChem CID 44525934 and assess available vectors for modification.
• If chiral, consider enantiospecific routes or chiral resolution; confirm stereochemistry by chiral LC or VCD/ORD as appropriate.
• For analytical characterization of any derivatives, combine HRMS with 1H/13C NMR, and, if needed, 2D NMR and elemental analysis to confirm identity and purity.

Target Specificity

Item-specific Product Data

• Target, epitope, or specificity: Not specified for this item; no target information is provided in the listing.

Notes

• If GSK1379725A has reported biological targets in the literature, verify activity, selectivity, and assay context from peer-reviewed sources. Do not assume target engagement without independent confirmation under your assay conditions.