General Information of the Compound
Compound ID
CP0508356
Compound Name
3-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea
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Structure
Formula
C27H29Cl2N7O2
Molecular Weight
554.482
Canonical SMILES
COCCN(C)C(=O)NC1CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1
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InChI
InChI=1S/C27H29Cl2N7O2/c1-34(15-16-38-2)27(37)32-19-11-13-35(14-12-19)25-23-26(31-17-30-25)36(20-9-7-18(28)8-10-20)24(33-23)21-5-3-4-6-22(21)29/h3-10,17,19H,11-16H2,1-2H3,(H,32,37)
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InChIKey
YHKVIEXIJFZNEE-UHFFFAOYSA-N
Physicochemical Property
logP
5.0459
Rotatable Bonds
7
Heavy Atom Count
38
Polar Areas
88.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 155529389
ChEMBL ID
CHEMBL4463013
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 = 0.26 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