General Information of the Compound
Compound ID
CP0199204
Compound Name
5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
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Structure
Formula
C24H26N6O
Molecular Weight
414.513
Canonical SMILES
COc1ccc(cc1)-c1cccc2nc(Nc3ccc(cc3)N3CCN(C)CC3)nn12
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InChI
InChI=1S/C24H26N6O/c1-28-14-16-29(17-15-28)20-10-8-19(9-11-20)25-24-26-23-5-3-4-22(30(23)27-24)18-6-12-21(31-2)13-7-18/h3-13H,14-17H2,1-2H3,(H,25,27)
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InChIKey
DPVQBIWIVWTDRV-UHFFFAOYSA-N
Physicochemical Property
logP
3.9003
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
57.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
31

"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: 44556112
SID: 87239558
ChEMBL ID
CHEMBL2414544
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 = 21.9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.6 nM