Molecule ID: 2175947

IUPAC Name: (2E,6E)-4-ethyl-2,6-bis(pyridin-3-ylmethylidene)cyclohexan-1-one

Description: The molecule is a cyclic ketone that is 4-ethylcyclohexanone which is substituted by pyridin-3-ylmethylene groups at positions 2 and 6. It is a potent small molecule stimulator of steroid receptor coactivators (SRCs). MCB-613 increases SRCs' interactions with other coactivators and markedly induces ER stress coupled to the generation of reactive oxygen species. Since cancer cells overexpress SRCs and rely on them for growth, MCB-613 can be used to selectively induce excessive stress in cancer cells. It has a role as a steroid receptor coactivator stimulator and an antineoplastic agent. It is a cyclic ketone, an enone and a member of pyridines.

SMILES: CCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1

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

InChI: InChI=1S/C20H20N2O/c1-2-15-9-18(11-16-5-3-7-21-13-16)20(23)19(10-15)12-17-6-4-8-22-14-17/h3-8,11-15H,2,9-10H2,1H3/b18-11+,19-12+

Molecular Properties:
- Polar Surface Area: 42.8 Ų
- LogP: 3.7