General Information of the Compound
Compound ID
CP0079047
Compound Name
3-amino-5-(3-methylbutan-2-yl)-7-(5-morpholin-4-ylpyridin-2-yl)-1H-pyrazolo[4,3-c]pyridin-4-one
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Structure
Formula
C20H26N6O2
Molecular Weight
382.468
Canonical SMILES
CC(C)C(C)n1cc(-c2ccc(cn2)N2CCOCC2)c2[nH]nc(N)c2c1=O
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InChI
InChI=1S/C20H26N6O2/c1-12(2)13(3)26-11-15(18-17(20(26)27)19(21)24-23-18)16-5-4-14(10-22-16)25-6-8-28-9-7-25/h4-5,10-13H,6-9H2,1-3H3,(H3,21,23,24)
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InChIKey
NAGJVNORNVHZDU-UHFFFAOYSA-N
Physicochemical Property
logP
2.4224
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
102.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 117770482
ChEMBL ID
CHEMBL3763252
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: PT01540, Non-receptor tyrosine-protein kinase TYK2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 54 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.5 nM