General Information of the Compound
Compound ID
CP0436073
Compound Name
N-(1-adamantyl)-2-(1-pentyl-5-phenylindol-3-yl)acetamide
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Structure
Formula
C31H38N2O
Molecular Weight
454.658
Canonical SMILES
CCCCCn1cc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(ccc12)-c1ccccc1
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InChI
InChI=1S/C31H38N2O/c1-2-3-7-12-33-21-27(28-16-26(10-11-29(28)33)25-8-5-4-6-9-25)17-30(34)32-31-18-22-13-23(19-31)15-24(14-22)20-31/h4-6,8-11,16,21-24H,2-3,7,12-15,17-20H2,1H3,(H,32,34)
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InChIKey
WMQNLNPOKQFHIS-UHFFFAOYSA-N
Physicochemical Property
logP
7.126
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
34.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
34

"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: 60155012
ChEMBL ID
CHEMBL2087097
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 = 2380 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 = 70 nM
   TI
   LI
   LO
   TS