Molecule ID: 3099980

IUPAC Name: 5-[3-bromo-4-(dimethylamino)phenyl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

Description: The molecule is a partially hydrogenated benzophenanthridine carrying an oxo group at C-4, geminal methyl groups at C-2 and a 3-bromo-4-(dimethylamino)phenyl group at C-5. It has a role as an EC 3.5.1.2 (glutaminase) inhibitor.

SMILES: CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br

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

InChI: InChI=1S/C27H27BrN2O/c1-27(2)14-19-24-18-8-6-5-7-16(18)9-11-21(24)29-26(25(19)23(31)15-27)17-10-12-22(30(3)4)20(28)13-17/h5-13,26,29H,14-15H2,1-4H3

Molecular Properties:
- Polar Surface Area: 32.299 Ų
- LogP: 6.2