General Information of the Compound
Compound ID
CP0079106
Compound Name
8-Phenyl-5-propyl-3H-[1,2,4]triazolo[5,1-i]purine
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Structure
Formula
C15H14N6
Molecular Weight
278.319
Canonical SMILES
CCCc1nc2nc[nH]c2c2nc(nn12)-c1ccccc1
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InChI
InChI=1S/C15H14N6/c1-2-6-11-18-14-12(16-9-17-14)15-19-13(20-21(11)15)10-7-4-3-5-8-10/h3-5,7-9H,2,6H2,1H3,(H,16,17)
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InChIKey
PLBAAFYUPQVOCF-UHFFFAOYSA-N
Physicochemical Property
logP
2.6201
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
71.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 135537639
SID: 16855364
ChEMBL ID
CHEMBL123465
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: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 120 nM
   TI
   LI
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   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
IC50 = 0.23 nM
   TI
   LI
   LO
   TS