Molecule ID: 71311876

IUPAC Name: (E)-3-[5-[(E)-3-(3-fluorophenyl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]-N-hydroxyprop-2-enamide

Description: The molecule is a hydroxamic acid that is N-methylpyrrole which is substituted at positions 2 and 5 by 3-(hydroxyamino)-3-oxoprop-1-en-1-yl and 3-(m-fluorophenyl)-3-oxoprop-1-en-1-yl groups, respectively. It is a potent and selective inhibitor of class II (IIa) histone deacetylase (HDAC II). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of pyrroles, a hydroxamic acid, a member of monofluorobenzenes, an enone and an aromatic ketone.

SMILES: Cn1c(/C=C/C(=O)c2cccc(F)c2)ccc1/C=C/C(O)=NO

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

InChI: InChI=1S/C17H15FN2O3/c1-20-14(5-6-15(20)8-10-17(22)19-23)7-9-16(21)12-3-2-4-13(18)11-12/h2-11,23H,1H3,(H,19,22)/b9-7+,10-8+

Molecular Properties:
- Polar Surface Area: 71.3 Ų
- LogP: 1.8