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]
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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

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 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
Prostaglandin G/H synthase 1 (COX-1)	DTT	PTGS1	3.97E-03	0.16	0.43

Molecular Expression Atlas (MEA)

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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.