General Information of the Compound
Compound ID
CP0399680
Compound Name
5-(8-Biphenyl-4-yl-3H-[1,2,4]triazolo[5,1-i]purin-5-yl)-pentanoic acid
    Show/Hide
Structure
Formula
C23H20N6O2
Molecular Weight
412.453
Canonical SMILES
OC(=O)CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(cc1)-c1ccccc1
    Show/Hide
InChI
InChI=1S/C23H20N6O2/c30-19(31)9-5-4-8-18-26-22-20(24-14-25-22)23-27-21(28-29(18)23)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2,(H,24,25)(H,30,31)
    Show/Hide
InChIKey
ACSUGMMZMHLDIS-UHFFFAOYSA-N
Physicochemical Property
logP
4.132
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
109.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
31

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 135484632
SID: 14879801
ChEMBL ID
CHEMBL124887
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 > 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 = 9.1 nM
   TI
   LI
   LO
   TS