General Information of the Compound
Compound ID
CP0540088
Compound Name
N-hydroxy-N-methyl-2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetamide
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Structure
Formula
C17H15NO4
Molecular Weight
297.31
Canonical SMILES
CN(O)C(=O)Cc1ccc2OCc3ccccc3C(=O)c2c1
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InChI
InChI=1S/C17H15NO4/c1-18(21)16(19)9-11-6-7-15-14(8-11)17(20)13-5-3-2-4-12(13)10-22-15/h2-8,21H,9-10H2,1H3
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InChIKey
SMKZBAGZXFNCFF-UHFFFAOYSA-N
Physicochemical Property
logP
2.2001
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
66.84
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 10637731
SID: 15668932
ChEMBL ID
CHEMBL2114190
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 = 1190 nM
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