General Information of the Compound
Compound ID
CP0540844
Compound Name
N-[[3-[2-(2-aminopyridin-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide
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Structure
Formula
C25H20N6O
Molecular Weight
420.476
Canonical SMILES
Nc1ncccc1-c1nc2cccnc2n1-c1cccc(CNC(=O)c2ccccc2)c1
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InChI
InChI=1S/C25H20N6O/c26-22-20(11-5-13-27-22)23-30-21-12-6-14-28-24(21)31(23)19-10-4-7-17(15-19)16-29-25(32)18-8-2-1-3-9-18/h1-15H,16H2,(H2,26,27)(H,29,32)
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InChIKey
OIRCVTJQBUXGHJ-UHFFFAOYSA-N
Physicochemical Property
logP
3.9947
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
98.72
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 60155456
SID: 144086467
ChEMBL ID
CHEMBL2177823
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: PT00845, RAC-alpha serine/threonine-protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 13000 nM
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