Molecule ID: 11978790

IUPAC Name: 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

Description: The molecule is an imidazoquinoline that is 3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinoline substituted at position 1 by a 3-trifluoromethyl-4-(piperazin-1-yl)phenyl group and at position 8 by a 6-methoxypyridin-3-yl group. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is an imidazoquinoline, a N-arylpiperazine, a member of pyridines, an organofluorine compound and an aromatic ether. It is a conjugate base of a BGT226(1+).

SMILES: COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1

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

InChI: InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3

Molecular Properties:
- Polar Surface Area: 73.8 Ų
- LogP: 4.0