General Information of the Compound
Compound ID
CP0874907
Compound Name
N-(3-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl)-5-(1-Nphenyl-3-isopropyl)-pyrazolyl-amide
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Structure
Formula
C26H23N5O3
Molecular Weight
453.502
Canonical SMILES
CC(C)c1cc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
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InChI
InChI=1S/C26H23N5O3/c1-16(2)21-15-22(31(30-21)18-9-4-3-5-10-18)25(32)27-17-8-6-11-19(14-17)34-23-13-7-12-20-24(23)29-26(33)28-20/h3-16H,1-2H3,(H,27,32)(H2,28,29,33)
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InChIKey
BIVGEFLFZVFECW-UHFFFAOYSA-N
Physicochemical Property
logP
5.2099
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
104.8
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 46228768
ChEMBL ID
CHEMBL597589
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 87 nM
   TI
   LI
   LO
   TS
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 = 13700 nM
   TI
   LI
   LO
   TS