Details of the Drug

General Information of Drug (ID: DMMSQLC)

Drug Name

1-(4-(methylsulfonyl)phenyl)-3-p-tolylurea

Synonyms

CHEMBL253402; 1-(4-(methylsulfonyl)phenyl)-3-p-tolylurea; SCHEMBL12793734

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)

304.4

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H16N2O3S
IUPAC Name: 1-(4-methylphenyl)-3-(4-methylsulfonylphenyl)urea
Canonical SMILES: CC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)S(=O)(=O)C
InChI: InChI=1S/C15H16N2O3S/c1-11-3-5-12(6-4-11)16-15(18)17-13-7-9-14(10-8-13)21(2,19)20/h3-10H,1-2H3,(H2,16,17,18)
InChIKey: ZWDYDUJTBVZZLR-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	Design and synthesis of 1,3-diarylurea derivatives as selective cyclooxygenase (COX-2) inhibitors. Bioorg Med Chem Lett. 2008 Feb 15;18(4):1336-9.