General Information of the Compound
Compound ID
CP0553772
Compound Name
N-(1,3-dihydroxypropan-2-yl)-11-(3-methoxy-5-pentylphenoxy)undecanamide
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Structure
Formula
C26H45NO5
Molecular Weight
451.648
Canonical SMILES
CCCCCc1cc(OC)cc(OCCCCCCCCCCC(=O)NC(CO)CO)c1
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InChI
InChI=1S/C26H45NO5/c1-3-4-11-14-22-17-24(31-2)19-25(18-22)32-16-13-10-8-6-5-7-9-12-15-26(30)27-23(20-28)21-29/h17-19,23,28-29H,3-16,20-21H2,1-2H3,(H,27,30)
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InChIKey
JUSCJHXHOLINBC-UHFFFAOYSA-N
Physicochemical Property
logP
4.787
Rotatable Bonds
20
Heavy Atom Count
32
Polar Areas
88.02
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 156022152
ChEMBL ID
CHEMBL4649488
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)  1
1
Ki = 349.7 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)  1
1
Ki = 597.6 nM
   TI
   LI
   LO
   TS