General Information of the Compound
Compound ID
CP0420623
Compound Name
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
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Structure
Formula
C30H33Cl2N7O
Molecular Weight
578.548
Canonical SMILES
Clc1ccc(cc1)-n1c(nc2c(ncnc12)N1CCC(CC1)NC(=O)NCC1CCCCC1)-c1ccccc1Cl
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InChI
InChI=1S/C30H33Cl2N7O/c31-21-10-12-23(13-11-21)39-27(24-8-4-5-9-25(24)32)37-26-28(34-19-35-29(26)39)38-16-14-22(15-17-38)36-30(40)33-18-20-6-2-1-3-7-20/h4-5,8-13,19-20,22H,1-3,6-7,14-18H2,(H2,33,36,40)
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InChIKey
MYJVRBMKLJIVAI-UHFFFAOYSA-N
Physicochemical Property
logP
6.6376
Rotatable Bonds
6
Heavy Atom Count
40
Polar Areas
87.97
Hydrogen Bond Donor Count
2
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: 155560630
ChEMBL ID
CHEMBL4567690
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 = 0.9 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 = 7600 nM
   TI
   LI
   LO
   TS