General Information of the Compound
Compound ID
CP0182423
Compound Name
3-amino-5-butan-2-yl-7-(1-methylpyrazol-3-yl)-1H-pyrazolo[4,3-c]pyridin-4-one
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Structure
Formula
C14H18N6O
Molecular Weight
286.339
Canonical SMILES
CCC(C)n1cc(-c2ccn(C)n2)c2[nH]nc(N)c2c1=O
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InChI
InChI=1S/C14H18N6O/c1-4-8(2)20-7-9(10-5-6-19(3)18-10)12-11(14(20)21)13(15)17-16-12/h5-8H,4H2,1-3H3,(H3,15,16,17)
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InChIKey
QBJJOQKBNNXVHH-UHFFFAOYSA-N
Physicochemical Property
logP
1.6783
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
94.52
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
21

"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: 89775209
ChEMBL ID
CHEMBL3764167
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 = 650 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 33 nM