≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated Ships Wet ice 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.
Molibresib besylate (GSK 525762C; I-BET 762 besylate) is a BET bromodomain inhibitor with IC 50 of 32.5-42.5 nM.
Form:Solid
IC50& Target:IC50: 32.5-42.5 nM (BET)
| Canonical Smiles | CCNC(=O)CC1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C.C1=CC=C(C=C1)S(=O)(=O)O |
|---|---|
| IUPAC Name | benzenesulfonic acid;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide |
| InChIKey | UQGMFOYDYUZADE-FERBBOLQSA-N |
| INCHI | 1S/C22H22ClN5O2.C6H6O3S/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14;7-10(8,9)6-4-2-1-3-5-6/h5-11,18H,4,12H2,1-3H3,(H,24,29);1-5H,(H,7,8,9)/t18-;/m0./s1 |
| Isomeric SMILES | CCNC(=O)C[C@H]1C2=NN=C(N2C3=C(C=C(C=C3)OC)C(=N1)C4=CC=C(C=C4)Cl)C.C1=CC=C(C=C1)S(=O)(=O)O |
| Alternate CAS | 1895049-20-3 |
| PubChem CID | 133082230 |
| MeSH Entry Terms | 2-((4S)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepin-4-yl)-N-ethylacetamide monobenzenesulfonate salt;GSK 525762A;GSK-525762A;GSK525762;GSK525762A;I-BET compound;I-BET762;IBET compound;molibresib;molibresib besylate |
| Molecular Weight | 582.07 |
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 | Organoheterocyclic compounds |
| Class | Benzodiazepines |
| Subclass | 1,4-benzodiazepines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,2,4-triazolo[4,3-a][1,4]benzodiazepines |
| Alternative Parents | Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Triazoles Sulfonyls Organosulfonic acids Heteroaromatic compounds Secondary carboxylic acid amides Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Not available |
| Substituents | 1,2,4-triazolo[4,3-a][1,4]benzodiazepine - Benzenesulfonate - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Anisole - Halobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - 1,2,4-triazole - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Secondary carboxylic acid amide - Ketimine - Carboxamide group - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,2,4-triazolo[4,3-a][1,4]benzodiazepines. These are aromatic compounds containing a 1,4-benzodiazepine fused to and sharing a nitrogen atom with a 1,2,4-triazole ring. |
| External Descriptors | Not available |
| Solubility | DMSO : 25 mg/mL (42.95 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 582.100 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 581.15 Da |
| Monoisotopic Mass | 581.15 Da |
| Topological Polar Surface Area | 144.000 Ų |
| Heavy Atom Count | 40 |
| Formal Charge | 0 |
| Complexity | 823.000 |
| 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 | 2 |
