General Information of Drug (ID: DMBHPDW)

Drug Name
Phenylbutyrate
Synonyms
Benzenebutyric acid; Phenyl butanoate; Phenyl butyrate; HDInhib_000004; Butanoic acid, phenyl ester; Butyric acid, phenyl ester; FR-2080; Gamma-Phenylbutyric acid; Omega-Phenylbutanoic acid; GAMMA-PHENYL-BUTYRIC ACID; Butyric acid, 4-phenyl-(8CI); 1-Phenylbutyric acid; 4-PHENYL-BUTANOIC ACID; 4-PHENYLBUTYRIC ACID; 4-Phenylbutanoic acid; 4-phenylbutans; 4-phenylbutyrate
Indication
Disease Entry ICD 11 Status REF
Urea cycle disorder 5C50.A Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 164.2
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Absorption Cmax
The maximum plasma concentration (Cmax) of drug is 218 mg/L []
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 1 h []
Bioavailability
78% of drug becomes completely available to its intended biological destination(s) [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 0.77 hours [3]
Metabolism
The drug is metabolized via the liver []
Vd
The volume of distribution (Vd) of drug is 0.2 L/kg []
Chemical Identifiers
Formula
C10H12O2
IUPAC Name
4-phenylbutanoic acid
Canonical SMILES
C1=CC=C(C=C1)CCCC(=O)O
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)
InChIKey
OBKXEAXTFZPCHS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4775
ChEBI ID
CHEBI:41500
CAS Number
1821-12-1
DrugBank ID
DB06819
TTD ID
D0B7CH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Agonist [4]
Histone deacetylase 1 (HDAC1) TT6R7JZ HDAC1_HUMAN Inhibitor [4]
Sodium channel unspecific (NaC) TTRK8B9 NOUNIPROTAC Blocker [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8480).
2 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4 Emerging disease-modifying therapies for the treatment of motor neuron disease/amyotropic lateral sclerosis. Expert Opin Emerg Drugs. 2007 May;12(2):229-52.