Details of the Drug

General Information of Drug (ID: DMH7RY0)

• Drug Name: 1-(4-(methylsulfonyl)phenyl)-3-phenylurea
• Synonyms: CHEMBL252433; 1-(4-(methylsulfonyl)phenyl)-3-phenylurea; 1-[4-(methylsulfonyl)phenyl]-3-phenylurea; SCHEMBL9913187; MolPort-019-692-584; STL012316; ZINC29038894; BDBM50233182; AKOS005673001

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 290.34
  Logarithm of the Partition Coefficient (xlogp); 2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C14H14N2O3S
  IUPAC Name: 1-(4-methylsulfonylphenyl)-3-phenylurea
  Canonical SMILES: CS(=O)(=O)C1=CC=C(C=C1)NC(=O)NC2=CC=CC=C2
  InChI: InChI=1S/C14H14N2O3S/c1-20(18,19)13-9-7-12(8-10-13)16-14(17)15-11-5-3-2-4-6-11/h2-10H,1H3,(H2,15,16,17)
  InChIKey: BNCVKEKVEUVIPN-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44447099
  TTD ID: D0LL9E

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]

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

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.