General Information of the Compound
Compound ID
CP0167816
Compound Name
2-(4-ethoxybenzyl)-1-(2-(dimethylamino)ethyl)-N,N-diethyl-1H-benzo[d]imidazole-5-carboxamide
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Structure
Formula
C25H34N4O2
Molecular Weight
422.573
Canonical SMILES
CCOc1ccc(Cc2nc3cc(ccc3n2CCN(C)C)C(=O)N(CC)CC)cc1
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InChI
InChI=1S/C25H34N4O2/c1-6-28(7-2)25(30)20-11-14-23-22(18-20)26-24(29(23)16-15-27(4)5)17-19-9-12-21(13-10-19)31-8-3/h9-14,18H,6-8,15-17H2,1-5H3
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InChIKey
ROXBNNWLTLUZPU-UHFFFAOYSA-N
Physicochemical Property
logP
4.0694
Rotatable Bonds
10
Heavy Atom Count
31
Polar Areas
50.6
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 22181394
ChEMBL ID
CHEMBL458143
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
EC50 = 38 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 36 nM
2 Ki = 38 nM