Molecule ID: 4775

IUPAC Name: 4-phenylbutanoic acid

Description: The molecule is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apoptosis in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It derives from a butyric acid. It is a conjugate acid of a 4-phenylbutyrate.

SMILES: O=C(O)CCCc1ccccc1

SELFIES: [O][=C][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 2.4