Details of the Drug

General Information of Drug (ID: DMN4G7U)

Drug Name

1-(2-hydroxy-4-nitrophenyl)-3-phenylurea

Synonyms

1-(2-Hydroxy-4-nitrophenyl)-3-phenylurea; 80883-76-7; CHEMBL280711; NSC157449; AC1MUHEY; 1-(2-Hydroxy-4-nitro-phenyl)-3-phenyl-urea; SKampF 83589; GTPL834; SCHEMBL5595180; CTK9A5291; DTXSID00394355; ZINC3936851; BDBM50140794; AKOS024384917; NSC-157449; MCULE-1458670709; NSC 157449; N-(2-hydroxy-4-nitrophenyl)-N'-phenylurea; ST51035446; [(2-hydroxy-4-nitrophenyl)amino]-N-benzamide; N-(2-hydroxy-4-nitrophenyl)-N'-(phenyl); 1-(2-Hydroxy-4-nitro-phenyl)-3-phenyl-urea; SK&F 83589

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)

273.24

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H11N3O4
IUPAC Name: 1-(2-hydroxy-4-nitrophenyl)-3-phenylurea
Canonical SMILES: C1=CC=C(C=C1)NC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])O
InChI: InChI=1S/C13H11N3O4/c17-12-8-10(16(19)20)6-7-11(12)15-13(18)14-9-4-2-1-3-5-9/h1-8,17H,(H2,14,15,18)
InChIKey: SAUHQYBXEGARCC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3618472
CAS Number: 80883-76-7
TTD ID: D0U2UJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-X-C chemokine receptor type 1 (CXCR1)	TTMWT8Z	CXCR1_HUMAN	Inhibitor	[2]
C-X-C chemokine receptor type 2 (CXCR2)	TT30C9G	CXCR2_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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 1 (CXCR1)	DTT	CXCR1	1.29E-01	0.12	0.32
C-X-C chemokine receptor type 1 (CXCR1)	DTT	CXCR1	1.66E-01	0.07	0.2
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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 834).
2	Evaluation of potent and selective small-molecule antagonists for the CXCR2 chemokine receptor. J Med Chem. 2004 Mar 11;47(6):1319-21.
3	Identification of a potent, selective non-peptide CXCR2 antagonist that inhibits interleukin-8-induced neutrophil migration. J Biol Chem. 1998 Apr 24;273(17):10095-8.