Molecule ID: 49846579

IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

Description: The molecule is a member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion. It has a role as an apoptosis inducer, an antineoplastic agent and a B-cell lymphoma 2 inhibitor. It is a member of oxanes, a member of nitrobenzenes, a N-sulfonylcarboxamide, an aromatic ether, a pyrrolopyridine, a member of monochlorobenzenes, a N-arylpiperazine and a N-alkylpiperazine.

SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(O)=NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1

SELFIES: [C][C][Branch1][C][C][C][C][C][Branch2][=Branch1][P][C][N][C][C][N][Branch2][=Branch1][Ring2][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch1][C][O][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][P][C][Branch1][#C][O][C][=C][NH1][C][=N][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring2][#Branch1][C][C][Ring2][Ring2][=N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Branch1][N]

InChI: InChI=1S/C45H50ClN7O7S/c1-45(2)15-11-33(39(26-45)31-3-5-34(46)6-4-31)29-51-17-19-52(20-18-51)35-7-9-38(42(24-35)60-36-23-32-12-16-47-43(32)49-28-36)44(54)50-61(57,58)37-8-10-40(41(25-37)53(55)56)48-27-30-13-21-59-22-14-30/h3-10,12,16,23-25,28,30,48H,11,13-15,17-22,26-27,29H2,1-2H3,(H,47,49)(H,50,54)

Molecular Properties:
- Polar Surface Area: 183.0 Ų
- LogP: 8.2