Details of the Drug

General Information of Drug (ID: DM4E8NJ)

Drug Name

N-hydroxy-N-[1-(4-isobutylphenyl)ethyl]urea

Synonyms

CHEMBL167577; N-hydroxy-N-[1-(4-isobutylphenyl)ethyl]urea; SCHEMBL9443901

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)

236.31

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H20N2O2
IUPAC Name: 1-hydroxy-1-[1-[4-(2-methylpropyl)phenyl]ethyl]urea
Canonical SMILES: CC(C)CC1=CC=C(C=C1)C(C)N(C(=O)N)O
InChI: InChI=1S/C13H20N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)15(17)13(14)16/h4-7,9-10,17H,8H2,1-3H3,(H2,14,16)
InChIKey: FBLDKAJQWYMCKR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 5-lipoxygenase (5-LOX)	TT2J34L	LOX5_HUMAN	Inhibitor	[1]
LOX-5 messenger RNA (ALOX5 mRNA)	TTSJ6Q4	LOX5_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

Molecular Expression Atlas (MEA)

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References

1	Nonsteroidal anti-inflammatory drugs as scaffolds for the design of 5-lipoxygenase inhibitors. J Med Chem. 1997 Feb 28;40(5):819-24.