General Information of the Compound
Compound ID
CP0874278
Compound Name
N-(3-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl)-1-phenyl-1Hpyrazole-5-carboxamide
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Structure
Formula
C23H17N5O3
Molecular Weight
411.421
Canonical SMILES
O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1ccnn1-c1ccccc1
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InChI
InChI=1S/C23H17N5O3/c29-22(19-12-13-24-28(19)16-7-2-1-3-8-16)25-15-6-4-9-17(14-15)31-20-11-5-10-18-21(20)27-23(30)26-18/h1-14H,(H,25,29)(H2,26,27,30)
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InChIKey
AGKKQCOTVRDMKO-UHFFFAOYSA-N
Physicochemical Property
logP
4.0865
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
104.8
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 46228730
ChEMBL ID
CHEMBL598856
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 = 92000 nM
   TI
   LI
   LO
   TS
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS