General Information of the Compound
Compound ID
CP0257433
Compound Name
N-(3-methylsulfonylphenyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
    Show/Hide
Structure
Formula
C20H18N4O4S2
Molecular Weight
442.522
Canonical SMILES
CS(=O)(=O)c1ccc(cc1)-c1cccn2nc(Nc3cccc(c3)S(C)(=O)=O)nc12
    Show/Hide
InChI
InChI=1S/C20H18N4O4S2/c1-29(25,26)16-10-8-14(9-11-16)18-7-4-12-24-19(18)22-20(23-24)21-15-5-3-6-17(13-15)30(2,27)28/h3-13H,1-2H3,(H,21,23)
    Show/Hide
InChIKey
HNQDVIYDZGTLTL-UHFFFAOYSA-N
Physicochemical Property
logP
2.9469
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
110.5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
30

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 57514091
SID: 144086353
ChEMBL ID
CHEMBL2062800
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 = 490 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5.57 nM