General Information of the Compound
Compound ID
CP0037113
Compound Name
BW A4C
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Synonyms
106328-57-8
AC1O5PJ5
Acetamide, N-hydroxy-N-(3-(3-phenoxyphenyl)-2-propenyl)-
Acetamide, N-hydroxy-N-(3-(3-phenoxyphenyl)-2-propenyl)-, (E)-
Acetohydroxamine acid, N-(E)-3-(3-phenoxyphenyl)prop-2-enyl-
BDBM22334
BW A4C
BW-4AC
BW-A 4C
BW-A-4C
BW-A4C
BW4C
BWA4C
Bwa 4C
Bwa-4C
C17H17NO3
CHEMBL314360
JMC515449 Compound 7
MFCD00869694
N-(3-phenoxycinnamyl)-N-hydroxyacetamide
N-(E)-3-(3-Phenoxyphenyl)prop-2-enylacetohydroxamine acid
N-[(E)-3-(3-Phenoxyphenyl)prop-2-enyl]acetohydroxamic acid
ZINC5138195
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Structure
Formula
C17H17NO3
Molecular Weight
283.327
Canonical SMILES
CC(=O)N(O)C\C=C\c1cccc(Oc2ccccc2)c1
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InChI
InChI=1S/C17H17NO3/c1-14(19)18(20)12-6-8-15-7-5-11-17(13-15)21-16-9-3-2-4-10-16/h2-11,13,20H,12H2,1H3/b8-6+
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InChIKey
CEUDWZXMLMKPNN-SOFGYWHQSA-N
CAS
106328-57-8
Physicochemical Property
logP
3.7298
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
49.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 6438354
SID: 14750991
ChEMBL ID
CHEMBL314360
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: PT01242, Polyunsaturated fatty acid 5-lipoxygenase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000831 PMNL
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 110 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Activity = 703.067095 nM
2 Activity = 1759.079519 nM
3 Activity = 1868.492571 nM
4 Activity = 4011.929552 nM
5 IC50 = 50 nM
6 IC50 = 60 nM
7 IC50 = 80 nM
8 IC50 = 140 nM
9 IC50 = 160 nM
10 IC50 = 220 nM
11 IC50 = 360 nM
12 IC50 = 3000 nM
Clinical Information about the Compound
Drug 1 ( BW A4C )
Drug Name BW A4C
Indication
Arthritis
Terminated
Target(s)
LOX-5 messenger RNA (ALOX5 mRNA)
 Target Info 
Inhibitor
Arachidonate 5-lipoxygenase (5-LOX)
 Target Info 
Inhibitor