Details of the Drug

General Information of Drug (ID: DMCE7G0)

Drug Name

1-(4-(methylsulfonyl)phenyl)-1H-indole

Synonyms

CHEMBL1240964; 1-(4-(methylsulfonyl)phenyl)-1H-indole; 1-[4-(Methylsulfonyl)phenyl]-1H-indole; ZINC64475267

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)

271.3

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C15H13NO2S
IUPAC Name: 1-(4-methylsulfonylphenyl)indole
Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)N2C=CC3=CC=CC=C32
InChI: InChI=1S/C15H13NO2S/c1-19(17,18)14-8-6-13(7-9-14)16-11-10-12-4-2-3-5-15(12)16/h2-11H,1H3
InChIKey: XRGCFRFZQVGLLT-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	Synthesis, anti-inflammatory activity, and in vitro antitumor effect of a novel class of cyclooxygenase inhibitors: 4-(aryloyl)phenyl methyl sulfones. J Med Chem. 2010 Sep 23;53(18):6560-71.