General Information of the Compound
Compound ID
CP0861035
Compound Name
(E)-6-Naphthalen-2-yl-4-oxohex-5-enoic acid(4-hydroxyphenyl)-amide
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Structure
Formula
C22H19NO3
Molecular Weight
345.398
Canonical SMILES
O=C(/C=C/c1ccc2ccccc2c1)CCC(=O)Nc1ccc(O)cc1
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InChI
InChI=1S/C22H19NO3/c24-20(13-14-22(26)23-19-8-11-21(25)12-9-19)10-6-16-5-7-17-3-1-2-4-18(17)15-16/h1-12,15,25H,13-14H2,(H,23,26)/b10-6+
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InChIKey
YKCGVZLOUWPCIB-UXBLZVDNSA-N
Physicochemical Property
logP
4.5466
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
66.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 52947371
ChEMBL ID
CHEMBL1288148
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