General Information of the Compound
Compound ID
CP0124284
Compound Name
8-(4-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
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Structure
Formula
C23H23N5O3S
Molecular Weight
449.536
Canonical SMILES
CS(=O)(=O)c1ccc(cc1)-c1cccn2nc(Nc3ccc(cc3)N3CCOCC3)nc12
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InChI
InChI=1S/C23H23N5O3S/c1-32(29,30)20-10-4-17(5-11-20)21-3-2-12-28-22(21)25-23(26-28)24-18-6-8-19(9-7-18)27-13-15-31-16-14-27/h2-12H,13-16H2,1H3,(H,24,26)
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InChIKey
UUVZHZJBZYONMR-UHFFFAOYSA-N
Physicochemical Property
logP
3.38
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
88.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 49838138
SID: 104164612
ChEMBL ID
CHEMBL2062803
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
CL000128 TF-1 Homo sapiens (Human)  1
1
IC50 = 61 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.9 nM