General Information of the Compound
Compound ID
CP0476543
Compound Name
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[(4,4-difluorocyclohexyl)methyl]urea
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Structure
Formula
C30H31Cl2F2N7O
Molecular Weight
614.528
Canonical SMILES
FC1(F)CCC(CNC(=O)NC2CCN(CC2)c2ncnc3n(c(nc23)-c2ccccc2Cl)-c2ccc(Cl)cc2)CC1
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InChI
InChI=1S/C30H31Cl2F2N7O/c31-20-5-7-22(8-6-20)41-26(23-3-1-2-4-24(23)32)39-25-27(36-18-37-28(25)41)40-15-11-21(12-16-40)38-29(42)35-17-19-9-13-30(33,34)14-10-19/h1-8,18-19,21H,9-17H2,(H2,35,38,42)
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InChIKey
NXYYXYUAHNDCMA-UHFFFAOYSA-N
Physicochemical Property
logP
6.8828
Rotatable Bonds
6
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: 135156437
ChEMBL ID
CHEMBL4552147
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 = 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 > 10000 nM
   TI
   LI
   LO
   TS