Molecule ID: 445091

IUPAC Name: 4-[(5,5-dimethyl-8-quinolin-3-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid

Description: The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 5,5-dimethyl-8-(quinolin-3-yl)-5,6-dihydronaphthalene-2-carboxylic acid with the amino group of p-aminobenzoic acid. It is a neutral retinoic acid receptor (RAR) alpha-selective antagonist (Ki = 2.5 nM). It displays no significant effect on nuclear receptor corepressor (NCoR) binding; moderately decreases SMRT binding to RAR. It antagonizes agonist-induced coactivator (CoA) recruitment. It has a role as a retinoic acid receptor alpha antagonist. It is a member of quinolines, a member of benzoic acids and a secondary carboxamide.

SMILES: CC1(C)CC=C(c2cnc3ccccc3c2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21

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

InChI: InChI=1S/C29H24N2O3/c1-29(2)14-13-23(21-15-19-5-3-4-6-26(19)30-17-21)24-16-20(9-12-25(24)29)27(32)31-22-10-7-18(8-11-22)28(33)34/h3-13,15-17H,14H2,1-2H3,(H,31,32)(H,33,34)

Molecular Properties:
- Polar Surface Area: 79.3 Ų
- LogP: 5.7