General Information of the Compound
Compound ID
CP0106716
Compound Name
5-Butyl-8-(4-methoxy-phenyl)-3H-[1,2,4]triazolo[5,1-i]purine
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Structure
Formula
C17H18N6O
Molecular Weight
322.372
Canonical SMILES
CCCCc1nc2nc[nH]c2c2nc(nn12)-c1ccc(OC)cc1
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InChI
InChI=1S/C17H18N6O/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)11-6-8-12(24-2)9-7-11/h6-10H,3-5H2,1-2H3,(H,18,19)
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InChIKey
MQQDQTRQZFWLNZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.0188
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
80.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 135464144
SID: 15371740
ChEMBL ID
CHEMBL331111
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
Ki = 398 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)  2
1
IC50 = 1600 nM
   TI
   LI
   LO
   TS
2
Ki = 892 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
Ki = 1030 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)  2
1
IC50 < 0.1 nM
   TI
   LI
   LO
   TS
2
Ki = 0.18 nM
   TI
   LI
   LO
   TS