General Information of the Compound
Compound ID
CP0442578
Compound Name
2,6-bis(4-chlorophenyl)-9H-purine
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Synonyms
2,6-bis(4-chlorophenyl)-9H-purine
CHEMBL426497
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Structure
Formula
C17H10Cl2N4
Molecular Weight
341.201
Canonical SMILES
Clc1ccc(cc1)-c1nc(-c2ccc(Cl)cc2)c2[nH]cnc2n1
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InChI
InChI=1S/C17H10Cl2N4/c18-12-5-1-10(2-6-12)14-15-17(21-9-20-15)23-16(22-14)11-3-7-13(19)8-4-11/h1-9H,(H,20,21,22,23)
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InChIKey
WDBFJNSPOHEOFN-UHFFFAOYSA-N
Physicochemical Property
logP
4.9937
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
54.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 11660141
SID: 16763793
ChEMBL ID
CHEMBL426497
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 68 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2,6-bis(4-chlorophenyl)-9H-purine )
Drug Name 2,6-bis(4-chlorophenyl)-9H-purine
Target(s)
Adenosine A3 receptor (ADORA3)
Inhibitor