General Information of the Compound
Compound ID
CP0432075
Compound Name
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)sulfonylurea
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Structure
Formula
C29H24Cl2FN7O3S
Molecular Weight
640.528
Canonical SMILES
Fc1ccccc1S(=O)(=O)NC(=O)NC1CCN(CC1)c1ncnc2n(c(nc12)-c1ccccc1Cl)-c1ccc(Cl)cc1
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InChI
InChI=1S/C29H24Cl2FN7O3S/c30-18-9-11-20(12-10-18)39-26(21-5-1-2-6-22(21)31)36-25-27(33-17-34-28(25)39)38-15-13-19(14-16-38)35-29(40)37-43(41,42)24-8-4-3-7-23(24)32/h1-12,17,19H,13-16H2,(H2,35,37,40)
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InChIKey
RVCARMDUMITQSW-UHFFFAOYSA-N
Physicochemical Property
logP
5.5853
Rotatable Bonds
6
Heavy Atom Count
43
Polar Areas
122.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
43

"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: 155556444
ChEMBL ID
CHEMBL4554452
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 = 380 nM
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