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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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: CHEBI:31599
CAS Number: 36330-85-5
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

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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

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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.