Molecule ID: 11285792

IUPAC Name: (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide

Description: The molecule is a member of the class of benzazocines that is (5Z)-1,2,3,4-tetrahydro-1-benzazocine which is substituted by a 2-methylpropyl, N-{4-[(S)-(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}carboxamide and 4-(2-butoxyethoxy)phenyl groups at positions 1, 5 and 8, respectively. It is a potent chemokine 2 and 5 receptor antagonist currently in development for the treatment of liver fibrosis in adults with nonalcoholic steatohepatitis (NASH). It has a role as a chemokine receptor 5 antagonist, an anti-HIV agent, a chemokine receptor 2 antagonist, an antirheumatic drug and an anti-inflammatory agent. It is a diether, a member of imidazoles, a sulfoxide, an aromatic ether, a secondary carboxamide and a benzazocine.

SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@](=O)Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1

SELFIES: [C][C][C][C][O][C][C][O][C][=C][C][=C][Branch2][Branch1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=C][Branch2][Ring1][#C][/C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S@@][=Branch1][C][=O][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][=C][Ring1][P][C][C][C][N][Ring2][Ring1][=N][C][C][Branch1][C][C][C][C][=C][Ring2][Ring2][#Branch2]

InChI: InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 7.5