Details of the Drug

General Information of Drug (ID: DMUS0D8)

Drug Name

(E)-3-(4-(methylsulfonyl)styryl)thiophene

Synonyms

CHEMBL1288782; (E)-3-(4-(methylsulfonyl)styryl)thiophene

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)

264.4

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C13H12O2S2
IUPAC Name: 3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]thiophene
Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)/C=C/C2=CSC=C2
InChI: InChI=1S/C13H12O2S2/c1-17(14,15)13-6-4-11(5-7-13)2-3-12-8-9-16-10-12/h2-10H,1H3/b3-2+
InChIKey: HPDGNEAMPZEKTB-NSCUHMNNSA-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	Sulfonamide derivatives of styrylheterocycles as a potent inhibitor of COX-2-mediated prostaglandin E2 production. Bioorg Med Chem Lett. 2010 Dec 1;20(23):6938-41.