1260907-17-2
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
Molecular Identity
1260907-17-2
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
PubChem CID: 46943432
Molibresib is a member of the class of triazolobenzodiazepine that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine substituted by methyl, 2-(ethylamino)-2-oxoethyl, 4-chlorophenyl, and methoxy groups at positions 1, 4S, 6, and 8, respectively. It is an orally bioavailable inhibitor of BET family of proteins that has demonstrated antitumour activity in preclinical models of solid and hematologic malignancies. It has a role as a bromodomain-containing protein 4 inhibitor, an antineoplastic agent and an apoptosis inducer. It is a secondary carboxamide, a triazolobenzodiazepine, an aromatic ether and a member of monochlorobenzenes.
2D Structure
Properties
C22H22ClN5O2
Molecular Formula
423.90
Molecular Weight
g/mol
423.1462
Exact Mass
Da
2.9
XLogP
Drug-like (Lipinski: < 5)
81.4
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
5
H-Bond Acceptors
639
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
1260907-17-2molibresibGSK 525762AI-BET 762I-BET762Bet inhibitor GSK525762GSK-525762A5QIO6SRZ2R(4S)-6-(4-CHLOROPHENYL)-N-ETHYL-8-METHOXY-1-METHYL-4H-(1,2,4)TRIAZOLO(4,3-A)(1,4)BENZODIAZEPINE-4-ACETAMIDE(4S)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-4-acetamidemolibresibumIBET compoundI-BET compoundRefChem:159335I-BET-762
Data from PubChem (NCBI)
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