≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Information
GSK046 GSK046 (iBET-BD2) is a selective and orally active inhibitor of BET (bromodomain and extraterminal domain) with IC50 of 264 nM, 98 nM, 49 nM and 214 nM for BRD2 BD2 , BRD3 BD2 , BRD4 BD2 and BRDT BD2 , respectively. GSK046 exhibits immunomodulatory activity.
Targets
BRD4BD2 (Cell-free assay); BRD3BD2 (Cell-free assay); BRDTBD2 (Cell-free assay); BRD2BD2 (Cell-free assay) 49 nM; 98 nM; 214 nM; 264 nM
In vitro
GSK046 shows an excellent level of selectivity for the BET family with no measurable activity for non-BET bromodomains. GSK046 is tested in an LPS-stimulated peripheral blood mononuclear cell (PBMC) cellular assay. After stimulation, these immune cells release a range of cytokines and chemokines, including monocyte chemoattractant protein 1 (MCP-1/CCL2). GSK046 also inhibits MCP-1 production (pIC50 = 7.5) with a minimal drop-off from the biochemical BRD4 BD2 potency observed.
In vivo
GSK046 has suitable physicochemical and pharmacokinetic properties to be utilized and it has also been demonstrated that a highly selective BD2 inhibitor retains the ability to potently inhibit MCP-1 cytokine release in a cellular and whole blood context. GSK046 proves useful for further biological profiling. GSK046 is efficacious in a broad range of inflammatory pathologies and selective BD2 inhibition may be a useful new therapeutic strategy for immunoinflammatory diseases.
Cell Research(from reference)
Cell lines：PBMCs, hepatocytes
Concentrations：0.5 μM
Incubation Time：5 min, 10 min, 20 min, 40 min, 60 min, 120 min
| ALogP | 2.929 |
|---|---|
| hba_count | 3 |
| Recuento HBD | 3 |
| Enlace rotable | 6 |
| Pubchem Sid | 504773612 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504773612 |
| Sonrisas canónicas | CC(C1=CC=CC=C1)OC2=C(C(=CC(=C2)C(=O)NC3CCC(CC3)O)F)NC(=O)C |
| IUPAC Name | 4-acetamido-3-fluoro-N-(4-hydroxycyclohexyl)-5-[(1S)-1-phenylethoxy]benzamide |
| InChIKey | FRBRZGLUFOZRGD-YCMKEVRSSA-N |
| INCHI | 1S/C23H27FN2O4/c1-14(16-6-4-3-5-7-16)30-21-13-17(12-20(24)22(21)25-15(2)27)23(29)26-18-8-10-19(28)11-9-18/h3-7,12-14,18-19,28H,8-11H2,1-2H3,(H,25,27)(H,26,29)/t14-,18?,19?/m0/s1 |
| Isómeros SMILES | C[C@@H](C1=CC=CC=C1)OC2=C(C(=CC(=C2)C(=O)NC3CCC(CC3)O)F)NC(=O)C |
| Peso molecular | 414.47 |
| Reaxy-Rn | 55512977 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55512977&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Acylaminobenzoic acid and derivatives |
| Alternative Parents | O-haloacetanilides 3-halobenzoic acids and derivatives N-acetylarylamines Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Fluorobenzenes Cyclohexanols Alkyl aryl ethers Aryl fluorides Acetamides Secondary carboxylic acid amides Cyclic alcohols and derivatives Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Acylaminobenzoic acid or derivatives - O-haloacetanilide - Haloacetanilide - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Acetanilide - N-acetylarylamine - Anilide - Benzamide - Phenoxy compound - N-arylamide - Phenol ether - Benzoyl - Halobenzene - Fluorobenzene - Cyclohexanol - Alkyl aryl ether - Aryl halide - Aryl fluoride - Acetamide - Cyclic alcohol - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
| External Descriptors | Not available |
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| Solubilidad | Solubility (25°C) In vitro DMSO: 83 mg/mL (200.25 mM); Ethanol: 83 mg/mL (200.25 mM); Water: Insoluble; |
|---|---|
| DMSO (mg/ml) Solubilidad máxima | 83 |
| DMSO (mM) Solubilidad máxima | 200.255748305064 |
| Agua (mg/ml) Solubilidad máxima | ＜1 |
| Peso molecular | 414.500 g/mol |
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 414.195 Da |
| Monoisotopic Mass | 414.195 Da |
| Topological Polar Surface Area | 87.700 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 576.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
I2207718