Molecular Identity
4-Phenylbutyric Acid
4-phenylbutanoic acid
PubChem CID: 4775
4-phenylbutyric acid 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 antineoplastic agent, a prodrug, an EC 3.5.1.98 (histone deacetylase) inhibitor and an apoptosis inducer. It is functionally related to a butyric acid. It is a conjugate acid of a 4-phenylbutyrate.
2D Structure
Properties
C10H12O2
Molecular Formula
164.20
Molecular Weight
g/mol
164.0837
Exact Mass
Da
2.4
XLogP
Drug-like (Lipinski: < 5)
37.3
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
2
H-Bond Acceptors
137
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC=C(C=C1)CCCC(=O)OIsomeric SMILES
SMILES: C1=CC=C(C=C1)CCCC(=O)OSynonyms(20)
4-PHENYLBUTYRIC ACID4-Phenylbutanoic acid1821-12-1Benzenebutanoic acidBenzenebutyric acidPhenylbutyric acidgamma-Phenylbutyric acidomega-Phenylbutanoic acid4-Phenyl-n-butyric acidCHEBI:41500omega-phenylbutyric acidNSC-295gamma-Phenyl-n-butyric acid7WY7YBI87ENSC295
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 4-Phenylbutyric Acid
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