General Information of the Compound
Compound ID
CP0490695
Compound Name
1-Methyl-2-[1,2,3]triazol-2-yl-1H-imidazo[4,5-c]pyridin-4-ylamine
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Structure
Formula
C9H9N7
Molecular Weight
215.22
Canonical SMILES
Cn1c(nc2c(N)nccc12)-n1nccn1
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InChI
InChI=1S/C9H9N7/c1-15-6-2-3-11-8(10)7(6)14-9(15)16-12-4-5-13-16/h2-5H,1H3,(H2,10,11)
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InChIKey
ZKJVBCHQRNYBLS-UHFFFAOYSA-N
Physicochemical Property
logP
0.1312
Rotatable Bonds
1
Heavy Atom Count
16
Polar Areas
87.44
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
16

"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: 11494318
ChEMBL ID
CHEMBL198200
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 = 1056.3 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
Ki = 51.6 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 = 518 nM
   TI
   LI
   LO
   TS