Molecule ID: 135421442

IUPAC Name: N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]ethanesulfonamide

Description: The molecule is an oxindole that is indolin-2-one which is substituted at position 5 by an (ethylsulfonyl)nitrilo group and at position 2 by a methylidene group, which is itself substituted by a phenyl group and a [4-(piperidin-1-ylmethyl)phenyl]amino group. An Aurora B kinase inhibitor, it is used to inhibit chromosome alignment and segregation. It has a role as an Aurora kinase inhibitor. It is a member of oxindoles, a member of piperidines, a sulfonamide, an enamine and a tertiary amino compound.

SMILES: CCS(=O)(=O)Nc1ccc2[nH]c(O)c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1

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

InChI: InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,31-32,34H,2,4,7-8,17-18,20H2,1H3

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 5.2