General Information of the Compound
Compound ID
CP0578407
Compound Name
6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]pyrazolo[4,3-c]pyridine
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Structure
Formula
C23H23FN6O
Molecular Weight
418.476
Canonical SMILES
COc1cccc(F)c1-c1cc2n(ncc2cn1)-c1cccc(n1)N1CCN(C)CC1
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InChI
InChI=1S/C23H23FN6O/c1-28-9-11-29(12-10-28)21-7-4-8-22(27-21)30-19-13-18(25-14-16(19)15-26-30)23-17(24)5-3-6-20(23)31-2/h3-8,13-15H,9-12H2,1-2H3
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InChIKey
KAOYHQWWTGUIBS-UHFFFAOYSA-N
Physicochemical Property
logP
3.382
Rotatable Bonds
4
Heavy Atom Count
31
Polar Areas
59.31
Hydrogen Bond Donor Count
0
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: 155817683
ChEMBL ID
CHEMBL4760447
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: PT01878, Mitogen-activated protein kinase kinase kinase kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 2.6 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8000 nM