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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:31599
CAS Number: 36330-85-5
UNII: 9815R1WR9B
DrugBank ID: DB08981
TTD ID: D06LHG
VARIDT ID: DR01176

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.