General Information of the Compound
Compound ID
CP0391005
Compound Name
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(3,4-difluorophenyl)piperazine-1-carboxamide
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Structure
Formula
C28H21Cl2F2N7O
Molecular Weight
580.426
Canonical SMILES
Fc1ccc(NC(=O)N2CCN(CC2)c2ncnc3n(c(nc23)-c2ccccc2Cl)-c2ccc(Cl)cc2)cc1F
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InChI
InChI=1S/C28H21Cl2F2N7O/c29-17-5-8-19(9-6-17)39-25(20-3-1-2-4-21(20)30)36-24-26(33-16-34-27(24)39)37-11-13-38(14-12-37)28(40)35-18-7-10-22(31)23(32)15-18/h1-10,15-16H,11-14H2,(H,35,40)
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InChIKey
FVKIBFXKNQEKPT-UHFFFAOYSA-N
Physicochemical Property
logP
6.4216
Rotatable Bonds
4
Heavy Atom Count
40
Polar Areas
79.18
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
40

"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: 135156296
ChEMBL ID
CHEMBL4238830
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 = 4200 nM
   TI
   LI
   LO
   TS