General Information of the Compound
Compound ID
CP0416595
Compound Name
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(4-cyclopropylsulfonylpiperazin-1-yl)purine
    Show/Hide
Structure
Formula
C24H22Cl2N6O2S
Molecular Weight
529.453
Canonical SMILES
Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCN(CC1)S(=O)(=O)C1CC1)-c1ccccc1Cl
    Show/Hide
InChI
InChI=1S/C24H22Cl2N6O2S/c25-16-5-7-17(8-6-16)32-22(19-3-1-2-4-20(19)26)29-21-23(27-15-28-24(21)32)30-11-13-31(14-12-30)35(33,34)18-9-10-18/h1-8,15,18H,9-14H2
    Show/Hide
InChIKey
MGRJTIAYVGJYBT-UHFFFAOYSA-N
Physicochemical Property
logP
4.4035
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
84.22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
35

"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: 135156232
ChEMBL ID
CHEMBL4249248
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 = 5 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 = 2300 nM
   TI
   LI
   LO
   TS