General Information of the Compound
Compound ID
CP0389944
Compound Name
1-[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2-ethoxyethanone
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Structure
Formula
C25H24Cl2N6O2
Molecular Weight
511.413
Canonical SMILES
CCOCC(=O)N1CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1
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InChI
InChI=1S/C25H24Cl2N6O2/c1-2-35-15-21(34)31-11-13-32(14-12-31)24-22-25(29-16-28-24)33(18-9-7-17(26)8-10-18)23(30-22)19-5-3-4-6-20(19)27/h3-10,16H,2,11-15H2,1H3
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InChIKey
CHCOBGNEMLRXSM-UHFFFAOYSA-N
Physicochemical Property
logP
4.4744
Rotatable Bonds
6
Heavy Atom Count
35
Polar Areas
76.38
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).

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PubChem ID
CID: 145982513
ChEMBL ID
CHEMBL4238299
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 = 11 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 > 10000 nM
   TI
   LI
   LO
   TS