General Information of the Compound
Compound ID
CP0890249
Compound Name
(E)-6-(3,4-Dimethoxyphenyl)4-oxohex-5-enoic acid piperedinamide
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Structure
Formula
C19H25NO4
Molecular Weight
331.412
Canonical SMILES
COc1ccc(/C=C/C(=O)CCC(=O)N2CCCCC2)cc1OC
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InChI
InChI=1S/C19H25NO4/c1-23-17-10-7-15(14-18(17)24-2)6-8-16(21)9-11-19(22)20-12-4-3-5-13-20/h6-8,10,14H,3-5,9,11-13H2,1-2H3/b8-6+
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InChIKey
PPMHQBISMUKOLP-SOFGYWHQSA-N
Physicochemical Property
logP
3.0788
Rotatable Bonds
7
Heavy Atom Count
24
Polar Areas
55.84
Hydrogen Bond Donor Count
0
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: 52944886
ChEMBL ID
CHEMBL1288088
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
2
Ki > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
2
Ki > 10000 nM
   TI
   LI
   LO
   TS