General Information of the Compound
Compound ID
CP0494194
Compound Name
N-cyclohexyl-N-hydroxy-3-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)propanamide
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Structure
Formula
C23H25NO4
Molecular Weight
379.456
Canonical SMILES
ON(C1CCCCC1)C(=O)CCc1ccc2OCc3ccccc3C(=O)c2c1
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InChI
InChI=1S/C23H25NO4/c25-22(24(27)18-7-2-1-3-8-18)13-11-16-10-12-21-20(14-16)23(26)19-9-5-4-6-17(19)15-28-21/h4-6,9-10,12,14,18,27H,1-3,7-8,11,13,15H2
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InChIKey
JVDHPCPMVPAFOW-UHFFFAOYSA-N
Physicochemical Property
logP
4.2931
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
66.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 10595880
SID: 15625112
ChEMBL ID
CHEMBL431007
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 = 2000 nM
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