Details of the Drug

General Information of Drug (ID: DMDTYAF)

• Drug Name: 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea
• Synonyms: CHEMBL430376; 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea; 117745-34-3; Urea, N-(5-chloro-2-hydroxy-4-nitrophenyl)-N'-phenyl-; ACMC-20mnej; AC1MXJKZ; SCHEMBL4241814; CTK0G0114; DTXSID10396461; MolPort-001-764-839; ZX-AT026392; ZINC3917497; BDBM50203018; AKOS024384929; MCULE-2402836101; ST51035461; 3-(5-chloro-2-hydroxy-4-nitrophenyl)-1-phenylurea

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); 307.69
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C13H10ClN3O4
  IUPAC Name: 1-(5-chloro-2-hydroxy-4-nitrophenyl)-3-phenylurea
  Canonical SMILES: C1=CC=C(C=C1)NC(=O)NC2=CC(=C(C=C2O)[N+](=O)[O-])Cl
  InChI: InChI=1S/C13H10ClN3O4/c14-9-6-10(12(18)7-11(9)17(20)21)16-13(19)15-8-4-2-1-3-5-8/h1-7,18H,(H2,15,16,19)
  InChIKey: ASMCVDDUQQZBFK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3791448
  CAS Number: 117745-34-3
  TTD ID: D05CCF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-X-C chemokine receptor type 2 (CXCR2)	TT30C9G	CXCR2_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
C-X-C chemokine receptor type 2 (CXCR2)	DTT	CXCR2	8.82E-01	-0.23	-0.21
C-X-C chemokine receptor type 2 (CXCR2)	DTT	CXCR2	1.34E-01	0.21	0.19

References

• [1] Comparison of N,N'-diarylsquaramides and N,N'-diarylureas as antagonists of the CXCR2 chemokine receptor. Bioorg Med Chem Lett. 2007 Mar 15;17(6):1713-7.