General Information of the Compound
Compound ID
CP0915663
Compound Name
ethyl 5-(hydroxyimino)-5-(1-hydroxynaphthalen-2-yl)pentanoate
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Structure
Formula
C17H19NO4
Molecular Weight
301.342
Canonical SMILES
CCOC(=O)CCC/C(=N\O)c1ccc2ccccc2c1O
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InChI
InChI=1S/C17H19NO4/c1-2-22-16(19)9-5-8-15(18-21)14-11-10-12-6-3-4-7-13(12)17(14)20/h3-4,6-7,10-11,20-21H,2,5,8-9H2,1H3/b18-15+
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InChIKey
LMIQVQMWVHRKRZ-OBGWFSINSA-N
Physicochemical Property
logP
3.4571
Rotatable Bonds
6
Heavy Atom Count
22
Polar Areas
79.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 136054550
ChEMBL ID
CHEMBL124956
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 2700 nM
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