Details of the Drug

General Information of Drug (ID: DMSR2O3)

Drug Name

3-(4-Methanesulfonyl-phenyl)-1-phenyl-propynone

Synonyms

CHEMBL193856; BDBM22344; ZINC13683316; 1,3-Diarylprop-2-yn-1-one, 13a

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)

284.3

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: C16H12O3S
IUPAC Name: 3-(4-methylsulfonylphenyl)-1-phenylprop-2-yn-1-one
Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)C#CC(=O)C2=CC=CC=C2
InChI: InChI=1S/C16H12O3S/c1-20(18,19)15-10-7-13(8-11-15)9-12-16(17)14-5-3-2-4-6-14/h2-8,10-11H,1H3
InChIKey: OIHHELVXIPDXIK-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 and biological evaluation of 1,3-diphenylprop-2-yn-1-ones as dual inhibitors of cyclooxygenases and lipoxygenases. Bioorg Med Chem Lett. 2005 Nov 1;15(21):4842-5.