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]
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
PubChem CID
52949357
TTD ID
D03XZJ

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.