Molecule ID: 10138988

IUPAC Name: (E)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)prop-2-en-1-one

Description: The molecule is an enamide resulting from the formal condensation of the amino group of 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline with the carboxy group of (2E)-3-(1-methyl-2-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acrylic acid. It has a role as a Smad3 inhibitor. It is a member of isoquinolines, a pyrrolopyridine, a monocarboxylic acid amide, an aromatic ether, an enamide and a tertiary carboxamide. It is a conjugate base of a SIS3 free base(1+).

SMILES: COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2

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

InChI: InChI=1S/C28H27N3O3/c1-30-27(19-8-5-4-6-9-19)22(23-10-7-14-29-28(23)30)11-12-26(32)31-15-13-20-16-24(33-2)25(34-3)17-21(20)18-31/h4-12,14,16-17H,13,15,18H2,1-3H3/b12-11+

Molecular Properties:
- Polar Surface Area: 56.6 Ų
- LogP: 4.3