Details of the Drug

General Information of Drug (ID: DMLT635)

Drug Name
2-(p-Methylsulfonylbenzoyl)furan
Synonyms 2-(p-Methylsulfonylbenzoyl)furan; CHEMBL1240887; SCHEMBL7814046; BDBM50326535
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) 250.27
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C12H10O4S
IUPAC Name
furan-2-yl-(4-methylsulfonylphenyl)methanone
Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(=O)C2=CC=CO2
InChI
InChI=1S/C12H10O4S/c1-17(14,15)10-6-4-9(5-7-10)12(13)11-3-2-8-16-11/h2-8H,1H3
InChIKey
CWRZECMEZICAFW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12701751
TTD ID
D00VBX
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_HUMAN Inhibitor [1]
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [1]
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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
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

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.