General Information of the Compound
Compound ID
CP0385648
Compound Name
8-(2-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-9-(3-methoxypropyl)-2-methylpurine
    Show/Hide
Structure
Formula
C22H29ClN6O
Molecular Weight
428.968
Canonical SMILES
CCN1CCN(CC1)c1nc(C)nc2n(CCCOC)c(nc12)-c1ccccc1Cl
    Show/Hide
InChI
InChI=1S/C22H29ClN6O/c1-4-27-11-13-28(14-12-27)21-19-22(25-16(2)24-21)29(10-7-15-30-3)20(26-19)17-8-5-6-9-18(17)23/h5-6,8-9H,4,7,10-15H2,1-3H3
    Show/Hide
InChIKey
NWAWUOJNDHTFIB-UHFFFAOYSA-N
Physicochemical Property
logP
3.63352
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
59.31
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
30

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 58459098
ChEMBL ID
CHEMBL3357337
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
EC50 = 1380 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 4.3 nM
   TI
   LI
   LO
   TS