Molecule ID: 135411

IUPAC Name: 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid

Description: The molecule is a naphthoic acid that is 6-phenylnaphthylene-2-carboxyic acid in which the phenyl substituent has been substituted at positions 3 and 4 by adamant-1-yl and hydroxy groups, respectively. It acts as a selective agonist of retinoic acid receptor (RAR)gamma and induces cell cycle arrest and apoptosis in various cancer cells. It has a role as an apoptosis inducer and a retinoic acid receptor gamma agonist. It is a member of adamantanes, a monocarboxylic acid, a naphthoic acid and a member of phenols.

SMILES: O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1

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

InChI: InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 7.4