phenylbutyrate

Ligand id: 8480

Name: phenylbutyrate

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 37.3
Molecular weight 164.08
XLogP 4.22
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1996), EMA (1999))
IUPAC Name
4-Phenylbutanoic acid
Synonyms
4-phenylbutanoic acid | Ammonaps® | Buphenyl® | gamma-phenylbutyric acid | triButyrate
Database Links
ChEMBL Ligand CHEMBL1469
GtoPdb PubChem SID 252166688
PubChem CID 4775
RCSB PDB Ligand CLT
Search Google for chemical match using the InChIKey OBKXEAXTFZPCHS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OBKXEAXTFZPCHS
Search UniChem for chemical match using the InChIKey OBKXEAXTFZPCHS-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OBKXEAXTFZPCHS
Wikipedia Sodium phenylbutyrate
Comments
The salt, sodium phenylbutyrate (PubChem CID 5258) is an inhibitor of histone deacetylase (HDAC) activity [2-3].