General Information of the Compound
Compound ID
CP0170975
Compound Name
5-Butyl-8-(2-chloro-phenyl)-3H-[1,2,4]triazolo[5,1-i]purine
    Show/Hide
Structure
Formula
C16H15ClN6
Molecular Weight
326.791
Canonical SMILES
CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccccc1Cl
    Show/Hide
InChI
InChI=1S/C16H15ClN6/c1-2-3-8-12-20-15-13(18-9-19-15)16-21-14(22-23(12)16)10-6-4-5-7-11(10)17/h4-7,9H,2-3,8H2,1H3,(H,18,19)
    Show/Hide
InChIKey
CIDJGGNJGCMAMZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.6636
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: 135542443
SID: 16037815
ChEMBL ID
CHEMBL124788
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 = 18 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 = 0.29 nM
   TI
   LI
   LO
   TS