Molecule ID: 10090485

IUPAC Name: 4-[2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]quinoline-6-carboxamide

Description: The molecule is a pyrrolopyrazole that is 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole which is substituted at positions 2 and 3 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. A Transforming growth factor-betaRI (TGF-betaRI) kinase inhibitor, it blocks TGF-beta-mediated tumor growth in glioblastoma. It has a role as a TGFbeta receptor antagonist and an antineoplastic agent. It is a member of quinolines, a pyrrolopyrazole, a member of methylpyridines, an aromatic amide and a monocarboxylic acid amide.

SMILES: Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(=N)O)cc24)CCC3)n1

SELFIES: [C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=N][N][C][=Branch2][Ring1][=Branch2][=C][Ring1][Branch1][C][=C][C][=N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=N][O][C][=C][Ring1][=N][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][O]

InChI: InChI=1S/C22H19N5O/c1-13-4-2-5-18(25-13)21-20(19-6-3-11-27(19)26-21)15-9-10-24-17-8-7-14(22(23)28)12-16(15)17/h2,4-5,7-10,12H,3,6,11H2,1H3,(H2,23,28)

Molecular Properties:
- Polar Surface Area: 86.7 Ų
- LogP: 2.4