General Information of the Compound
Compound ID
CP0511636
Compound Name
N-hydroxy-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)-N-propan-2-ylacetamide
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Structure
Formula
C19H19NO4
Molecular Weight
325.364
Canonical SMILES
CC(C)N(O)C(=O)Cc1ccc2OCc3ccccc3C(=O)c2c1
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InChI
InChI=1S/C19H19NO4/c1-12(2)20(23)18(21)10-13-7-8-17-16(9-13)19(22)15-6-4-3-5-14(15)11-24-17/h3-9,12,23H,10-11H2,1-2H3
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InChIKey
WIOCMKILGWYZRO-UHFFFAOYSA-N
Physicochemical Property
logP
2.9787
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
66.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 10805973
SID: 15845843
ChEMBL ID
CHEMBL312837
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 = 1230 nM
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