Molecule ID: 11960529

IUPAC Name: 2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide

Description: The molecule is a benzimidazole substituted with a carbamoyl group at C-4 and a (2R)-2-methylpyrrolidin-2-yl moiety at C-2. It is a potent, orally bioavailable PARP inhibitor. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor.

SMILES: C[C@]1(c2nc3cccc(C(=N)O)c3[nH]2)CCCN1

SELFIES: [C][C@][Branch2][Ring1][Branch1][C][=N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Ring1][=Branch2][NH1][Ring1][N][C][C][C][N][Ring1][P]

InChI: InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 0.5