General Information of the Compound
Compound ID
CP0907071
Compound Name
3-Benzyloxyamino-1-(2-methoxy-phenyl)-propenone
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Formula
C17H17NO3
Molecular Weight
283.327
Canonical SMILES
COc1ccccc1/C(O)=C/C=N/OCc1ccccc1
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InChI
InChI=1S/C17H17NO3/c1-20-17-10-6-5-9-15(17)16(19)11-12-18-21-13-14-7-3-2-4-8-14/h2-12,19H,13H2,1H3/b16-11-,18-12+
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InChIKey
IHQPWDKXPPUQNN-UBTMQFKDSA-N
Physicochemical Property
logP
3.7967
Rotatable Bonds
6
Heavy Atom Count
21
Polar Areas
51.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
21

"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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ChEMBL ID
CHEMBL340554
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 > 25000 nM
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