Details of the Drug

General Information of Drug (ID: DM3WXET)

Drug Name

1-(2-Hydroxy-3-nitro-phenyl)-3-phenyl-urea

Synonyms

CHEMBL283736; 1-(2-hydroxy-3-nitro-phenyl)-3-phenyl-urea; SCHEMBL7491596; BDBM50140793

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)

2.5

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

Cross-matching ID

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]

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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
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)

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References

1	Evaluation of potent and selective small-molecule antagonists for the CXCR2 chemokine receptor. J Med Chem. 2004 Mar 11;47(6):1319-21.