Details of the Drug

General Information of Drug (ID: DMVD6HE)

Drug Name

2-(4-(methylsulfonyl)phenyl)-3-phenylquinoline

Synonyms

CHEMBL598330; 2-(4-(methylsulfonyl)phenyl)-3-phenylquinoline

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

359.4

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C22H17NO2S
IUPAC Name: 2-(4-methylsulfonylphenyl)-3-phenylquinoline
Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C=C2C4=CC=CC=C4
InChI: InChI=1S/C22H17NO2S/c1-26(24,25)19-13-11-17(12-14-19)22-20(16-7-3-2-4-8-16)15-18-9-5-6-10-21(18)23-22/h2-15H,1H3
InChIKey: OPLJPOZQZWTQDV-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	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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)

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References

1	Design, synthesis and biological evaluation of new 2,3-diarylquinoline derivatives as selective cyclooxygenase-2 inhibitors. Bioorg Med Chem. 2010 Feb;18(3):1029-33.