General Information of the Compound
Compound ID
CP0451652
Compound Name
2,6,8-triphenyl-9H-purine
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Synonyms
2,6,8-triphenyl-9H-purine
CHEMBL378959
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Structure
Formula
C23H16N4
Molecular Weight
348.409
Canonical SMILES
c1ccc(cc1)-c1nc2nc(nc(-c3ccccc3)c2[nH]1)-c1ccccc1
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InChI
InChI=1S/C23H16N4/c1-4-10-16(11-5-1)19-20-23(26-21(24-19)17-12-6-2-7-13-17)27-22(25-20)18-14-8-3-9-15-18/h1-15H,(H,24,25,26,27)
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InChIKey
UHWGSYGCZUMSMO-UHFFFAOYSA-N
Physicochemical Property
logP
5.3539
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
54.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 11462181
SID: 16562047
ChEMBL ID
CHEMBL378959
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: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 21 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 66 nM
   TI
   LI
   LO
   TS
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 = 49 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2,6,8-triphenyl-9H-purine )
Drug Name 2,6,8-triphenyl-9H-purine
Target(s)
Adenosine A2a receptor (ADORA2A)
Inhibitor
Adenosine A1 receptor (ADORA1)
Inhibitor
Adenosine A3 receptor (ADORA3)
Inhibitor