General Information of the Compound
Compound ID
CP0368047
Compound Name
N-(4-methylpyridin-2-yl)-5-(3-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
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Structure
Formula
C21H21N5
Molecular Weight
343.434
Canonical SMILES
CC(C)c1cccc(c1)-c1cccc2nc(Nc3cc(C)ccn3)nn12
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InChI
InChI=1S/C21H21N5/c1-14(2)16-6-4-7-17(13-16)18-8-5-9-20-24-21(25-26(18)20)23-19-12-15(3)10-11-22-19/h4-14H,1-3H3,(H,22,23,25)
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InChIKey
SLWFFRYPUBAAEP-UHFFFAOYSA-N
Physicochemical Property
logP
4.96672
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
55.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 59186270
ChEMBL ID
CHEMBL2414550
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: PT01214, Tyrosine-protein kinase JAK2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000224 SET-2 Homo sapiens (Human)  1
1
IC50 = 1400 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 40.6 nM