Details of the Drug

General Information of Drug (ID: DMTAB8W)

Drug Name

(E)-4-(2-(thiophen-3-yl)vinyl)benzenesulfonamide

Synonyms

CHEMBL1288802; (E)-4-(2-(thiophen-3-yl)vinyl)benzenesulfonamide

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)

265.4

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H11NO2S2
IUPAC Name: 4-[(E)-2-thiophen-3-ylethenyl]benzenesulfonamide
Canonical SMILES: C1=CC(=CC=C1/C=C/C2=CSC=C2)S(=O)(=O)N
InChI: InChI=1S/C12H11NO2S2/c13-17(14,15)12-5-3-10(4-6-12)1-2-11-7-8-16-9-11/h1-9H,(H2,13,14,15)/b2-1+
InChIKey: JQHQATMSMAURMY-OWOJBTEDSA-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.