Details of the Drug

General Information of Drug (ID: DM0582D)

Drug Name

FR-123826

Synonyms

COX-2 inhibitor, Fujisawa

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Terminated	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

341.4

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H12FN3O2S
IUPAC Name: 1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)F)C#N
InChI: InChI=1S/C17H12FN3O2S/c1-24(22,23)16-8-2-12(3-9-16)17-10-14(11-19)20-21(17)15-6-4-13(18)5-7-15/h2-10H,1H3
InChIKey: NKBRWXWNSUIHNI-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase 2 (COX-2)	TTVKILB	PGH2_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Rheumatoid 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

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800007983)
2	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800007983)