Molecule ID: 49855250

IUPAC Name: (E)-3-[2-butyl-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide

Description: The molecule is a hydroxamic acid that is N-hydroxyacrylamide which is substituted at position 3 by a 2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl group (the E isomer). An orally available pan-histone deacetylase inhibitor with demonstrated activity in the treatment of advanced solid tumours. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and an antimalarial. It is an olefinic compound, a hydroxamic acid, a benzimidazole and a tertiary amino compound.

SMILES: CCCCc1nc2cc(/C=C/C(O)=NO)ccc2n1CCN(CC)CC

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

InChI: InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+

Molecular Properties:
- Polar Surface Area: 70.4 Ų
- LogP: 3.1