General Information of the Compound
Compound ID
CP0447721
Compound Name
8-Biphenyl-4-yl-5-(2-methoxy-ethyl)-3H-[1,2,4]triazolo[5,1-i]purine
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Structure
Formula
C21H18N6O
Molecular Weight
370.416
Canonical SMILES
COCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(cc1)-c1ccccc1
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InChI
InChI=1S/C21H18N6O/c1-28-12-11-17-24-20-18(22-13-23-20)21-25-19(26-27(17)21)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,22,23)
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InChIKey
ZCKQZNBYPKNEJN-UHFFFAOYSA-N
Physicochemical Property
logP
3.5235
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
80.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 135544028
SID: 14901907
ChEMBL ID
CHEMBL125147
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
IC50 > 10000 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
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01278, Adenosine receptor A2b
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 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 = 0.9 nM
   TI
   LI
   LO
   TS