General Information of the Compound
Compound ID
CP0195839
Compound Name
5-Butyl-8-m-tolyl-3H-[1,2,4]triazolo[5,1-i]purine
    Show/Hide
Structure
Formula
C17H18N6
Molecular Weight
306.373
Canonical SMILES
CCCCc1nc2nc[nH]c2c2nc(nn12)-c1cccc(C)c1
    Show/Hide
InChI
InChI=1S/C17H18N6/c1-3-4-8-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)12-7-5-6-11(2)9-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,18,19)
    Show/Hide
InChIKey
SSTQNDMKRISULN-UHFFFAOYSA-N
Physicochemical Property
logP
3.31862
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
71.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 135479920
SID: 16012557
ChEMBL ID
CHEMBL122685
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 = 188 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 = 0.27 nM
   TI
   LI
   LO
   TS