Details of the Drug

General Information of Drug (ID: DMSO2T9)

Drug Name

Ibuproxam

Synonyms

Ibuproxam; Ibudros; Ibuproxamum; 53648-05-8; Ibuproxam [INN]; n-hydroxy-2-(4-isobutylphenyl)propanamide; G-277; BRN 2267673; CHEMBL292707; CHEBI:76160; D,L-2-(4-Isobutylphenyl)propiohydroxamic acid; p-Isobutylhydratropohydroxamic acid; Ibuproxam (INN); D,L-N-Hydroxy-alpha-methyl-4-(2-methylpropyl)benzeneacetamide; N-hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide; Propionohydroxamic acid, 2-(p-isobutylphenyl)-, D,L-; Deflogon; Ibuproxamum [INN-Latin]; (S)-Ibuproxam; 73826-33-2; Ibudros (TN); EINECS 258-683-8; NSC 305528

Indication

Disease Entry	ICD 11	Status	REF
Respiratory disease	CB40	Withdrawn from market	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

221.29

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H19NO2
IUPAC Name: N-hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide
Canonical SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(=O)NO
InChI: InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)
InChIKey: BYPIURIATSUHDW-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 68704
ChEBI ID: CHEBI:76160
CAS Number: 53648-05-8
DrugBank ID: DB08955
TTD ID: D0U2CB

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	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Respiratory disease

ICD Disease Classification

CB40

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)

MEA Detail

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References

1	Anti-inflammatory agents: determination of ibuproxam and its metabolite humans. Correlation between bioavailability, tolerance and chemico-physical characteristics. Arzneimittelforschung. 1980;30(9):1607-9.
2	In vivo characterization of hydroxamic acid inhibitors of 5-lipoxygenase. J Med Chem. 1987 Nov;30(11):2121-6.