General Information of the Compound
Compound ID
CP0538309
Compound Name
3-(Benzyl-methoxy-amino)-1-(2-methoxy-phenyl)-propenone
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Structure
Formula
C18H19NO3
Molecular Weight
297.354
Canonical SMILES
CON(Cc1ccccc1)\C=C/C(=O)c1ccccc1OC
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InChI
InChI=1S/C18H19NO3/c1-21-18-11-7-6-10-16(18)17(20)12-13-19(22-2)14-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3/b13-12-
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InChIKey
QCPSDAMLZJLLQR-SEYXRHQNSA-N
Physicochemical Property
logP
3.4552
Rotatable Bonds
7
Heavy Atom Count
22
Polar Areas
38.77
Hydrogen Bond Donor Count
0
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: 11779377
SID: 16889296
ChEMBL ID
CHEMBL130052
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
   TI
   LI
   LO
   TS