Details of the Drug

General Information of Drug (ID: DMXGDFK)

Drug Name
FENBUFEN
Synonyms
fenbufen; 36330-85-5; Lederfen; Cinopal; Napanol; Bufemid; 4-(4-Biphenylyl)-4-oxobutyric acid; 3-(4-Phenylbenzoyl)propionic acid; 3-(4-Biphenylylcarbonyl)propionic acid; 4-(biphenyl-4-yl)-4-oxobutanoic acid; gamma-Oxo(1,1'-biphenyl)-4-butanoic acid; 3-(4-Biphenylcarbonyl)propionic acid; Cinopol; Fenbufenum [INN-Latin]; Fenbufene [INN-French]; 4-([1,1'-biphenyl]-4-yl)-4-oxobutanoic acid; CL-82204; CL 82204; 4-biphenyl-4-yl-4-oxobutanoic acid; Butyric acid 4-(4-biphenyl)-4-oxo-; UNII-9815R1WR9B; 4-oxo-4-(4-phenylphenyl)butanoic a
Indication
Disease Entry ICD 11 Status REF
Arthritis FA20 Approved [1]
ATC Code
M01AE05: FENBUFEN
M01AE: Propionic acid derivatives
M01A: ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
M01: ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
M: MUSCULO-SKELETAL SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 254.28
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Bioavailability
78% of drug becomes completely available to its intended biological destination(s) [2]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 50.561 micromolar/kg/day [3]
Chemical Identifiers
Formula
C16H14O3
IUPAC Name
4-oxo-4-(4-phenylphenyl)butanoic acid
Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O
InChI
InChI=1S/C16H14O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19)
InChIKey
ZPAKPRAICRBAOD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3335
ChEBI ID
CHEMBL31599
CAS Number
36330-85-5
UNII
9815R1WR9B
DrugBank ID
DB08981
TTD ID
D06LHG
VARIDT ID
DR01176
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [4]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arthritis
ICD Disease Classification FA20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
3 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
4 Fenbufen based 3-[5-(substituted aryl)-1,3,4-oxadiazol-2-yl]-1-(biphenyl-4-yl)propan-1-ones as safer antiinflammatory and analgesic agents. Eur J Med Chem. 2009 Sep;44(9):3798-804.