General Information of the Compound
Compound ID
CP0494513
Compound Name
3-[11-(benzylamino)undecoxy]-5-pentylphenol
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Structure
Formula
C29H45NO2
Molecular Weight
439.684
Canonical SMILES
CCCCCc1cc(O)cc(OCCCCCCCCCCCNCc2ccccc2)c1
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InChI
InChI=1S/C29H45NO2/c1-2-3-12-19-27-22-28(31)24-29(23-27)32-21-16-10-8-6-4-5-7-9-15-20-30-25-26-17-13-11-14-18-26/h11,13-14,17-18,22-24,30-31H,2-10,12,15-16,19-21,25H2,1H3
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InChIKey
ITMNFAXQPPELKG-UHFFFAOYSA-N
Physicochemical Property
logP
7.8044
Rotatable Bonds
19
Heavy Atom Count
32
Polar Areas
41.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 118709741
ChEMBL ID
CHEMBL3321779
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 = 1240 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 = 830 nM
   TI
   LI
   LO
   TS