Details of the Drug

General Information of Drug (ID: DMG2HSU)

Drug Name

5-methoxy-2-(4-(methylsulfonyl)phenyl)-1H-indole

Synonyms

CHEMBL565567; 5-methoxy-2-(4-(methylsulfonyl)phenyl)-1H-indole

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)

301.4

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H15NO3S
IUPAC Name: 5-methoxy-2-(4-methylsulfonylphenyl)-1H-indole
Canonical SMILES: COC1=CC2=C(C=C1)NC(=C2)C3=CC=C(C=C3)S(=O)(=O)C
InChI: InChI=1S/C16H15NO3S/c1-20-13-5-8-15-12(9-13)10-16(17-15)11-3-6-14(7-4-11)21(2,18)19/h3-10,17H,1-2H3
InChIKey: RQIQNXKCKAJTPF-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 and biological evaluation of new 4-carboxyl quinoline derivatives as cyclooxygenase-2 inhibitors. Bioorg Med Chem. 2009 Jul 15;17(14):5312-7.