General Information of the Compound
Compound ID
CP0544820
Compound Name
(5E,8E,11E,14E)-N-hydroxyicosa-5,8,11,14-tetraenamide
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Structure
Formula
C20H33NO2
Molecular Weight
319.489
Canonical SMILES
CCCCC\C=C\C\C=C\C\C=C\C\C=C\CCCC(=O)NO
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InChI
InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21-23/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+
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InChIKey
DWUNPFBWVHLUMP-CGRWFSSPSA-N
CAS
89016-98-8
Physicochemical Property
logP
5.6375
Rotatable Bonds
14
Heavy Atom Count
23
Polar Areas
49.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 6439861
ChEMBL ID
CHEMBL419436
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 = 2200 nM
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