General Information of the Compound
Compound ID
CP0045100
Compound Name
5-Hexyl-8-phenyl-3H-[1,2,4]triazolo[5,1-i]purine
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Structure
Formula
C18H20N6
Molecular Weight
320.4
Canonical SMILES
CCCCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccccc1
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InChI
InChI=1S/C18H20N6/c1-2-3-4-8-11-14-21-17-15(19-12-20-17)18-22-16(23-24(14)18)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,19,20)
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InChIKey
FXPQXNWVRJVPNB-UHFFFAOYSA-N
Physicochemical Property
logP
3.7904
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
71.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 135512751
SID: 15903898
ChEMBL ID
CHEMBL123203
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 = 7800 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
IC50 = 0.61 nM
   TI
   LI
   LO
   TS