General Information of the Compound
Compound ID
CP0544189
Compound Name
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(4,4-difluorocyclohexyl)urea
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Structure
Formula
C30H31Cl2F2N7O
Molecular Weight
614.528
Canonical SMILES
CC1(CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1)NC(=O)NC1CCC(F)(F)CC1
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InChI
InChI=1S/C30H31Cl2F2N7O/c1-29(39-28(42)37-20-10-12-30(33,34)13-11-20)14-16-40(17-15-29)26-24-27(36-18-35-26)41(21-8-6-19(31)7-9-21)25(38-24)22-4-2-3-5-23(22)32/h2-9,18,20H,10-17H2,1H3,(H2,37,39,42)
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InChIKey
LWBXSUZTFZOZLY-UHFFFAOYSA-N
Physicochemical Property
logP
7.0253
Rotatable Bonds
5
Heavy Atom Count
42
Polar Areas
87.97
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
42

"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: 135156292
ChEMBL ID
CHEMBL4452900
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 = 17 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