General Information of the Compound
Compound ID
CP0445421
Compound Name
N-hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide
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Synonyms
(S)-Ibuproxam
53648-05-8
73826-33-2
BRN 2267673
CHEBI:76160
CHEMBL292707
D,L-2-(4-Isobutylphenyl)propiohydroxamic acid
D,L-N-Hydroxy-alpha-methyl-4-(2-methylpropyl)benzeneacetamide
Deflogon
EINECS 258-683-8
G-277
Ibudros
Ibudros (TN)
Ibuproxam
Ibuproxam (INN)
Ibuproxam [INN]
Ibuproxamum
Ibuproxamum [INN-Latin]
N-hydroxy-2-[4-(2-methylpropyl)phenyl]propanamide
NSC 305528
Propionohydroxamic acid, 2-(p-isobutylphenyl)-, D,L-
n-hydroxy-2-(4-isobutylphenyl)propanamide
p-Isobutylhydratropohydroxamic acid
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Structure
Formula
C13H19NO2
Molecular Weight
221.3
Canonical SMILES
CC(C)Cc1ccc(cc1)C(C)C(=O)NO
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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)
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InChIKey
BYPIURIATSUHDW-UHFFFAOYSA-N
CAS
73826-33-2
53648-05-8
Physicochemical Property
logP
2.494
Rotatable Bonds
4
Heavy Atom Count
16
Polar Areas
49.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
16

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 68704
SID: 14994208
ChEMBL ID
CHEMBL292707
DrugBank ID
DB08955
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1
 Cell Line Info 
Rattus norvegicus (Rat)  3
1
IC50 = 4840 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 5700 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
IC50 = 20000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Ibuproxam )
Drug Name Ibuproxam
Indication
Respiratory disease
Withdrawn from market
Target(s)
Arachidonate 5-lipoxygenase (5-LOX)
 Target Info 
Inhibitor