General Information of the Compound
Compound ID
CP0339943
Compound Name
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(4-methylpiperazin-1-yl)-9H-purine
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Structure
Formula
C22H19Cl3N6
Molecular Weight
473.795
Canonical SMILES
CN1CCN(CC1)c1ncnc2n(c(nc12)-c1ccc(Cl)cc1Cl)-c1ccc(Cl)cc1
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InChI
InChI=1S/C22H19Cl3N6/c1-29-8-10-30(11-9-29)21-19-22(27-13-26-21)31(16-5-2-14(23)3-6-16)20(28-19)17-7-4-15(24)12-18(17)25/h2-7,12-13H,8-11H2,1H3
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InChIKey
QMTPGEKECKOWFW-UHFFFAOYSA-N
Physicochemical Property
logP
5.1945
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
50.08
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 25190879
SID: 57303468
ChEMBL ID
CHEMBL498411
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 1.5 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 5.2 nM
   TI
   LI
   LO
   TS