Details of the Drug

General Information of Drug (ID: DMU9T3A)

Drug Name

1-(2-bromophenyl)-3-(4-cyano-2-hydroxyphenyl)urea

Synonyms

CHEMBL27863; 1-(2-bromophenyl)-3-(4-cyano-2-hydroxyphenyl)urea; SCHEMBL3705632; ZINC13559608; BDBM50140796

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)

332.15

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H10BrN3O2
IUPAC Name: 1-(2-bromophenyl)-3-(4-cyano-2-hydroxyphenyl)urea
Canonical SMILES: C1=CC=C(C(=C1)NC(=O)NC2=C(C=C(C=C2)C#N)O)Br
InChI: InChI=1S/C14H10BrN3O2/c15-10-3-1-2-4-11(10)17-14(20)18-12-6-5-9(8-16)7-13(12)19/h1-7,19H,(H2,17,18,20)
InChIKey: VIKJECVSALYBJB-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	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.