General Information of the Compound
Compound ID
CP0897173
Compound Name
N-(2,4-difluoro-5-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl)-3-(trifluoromethoxy)benzamide
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Structure
Formula
C21H12F5N3O4
Molecular Weight
465.334
Canonical SMILES
O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(F)cc1F)c1cccc(OC(F)(F)F)c1
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InChI
InChI=1S/C21H12F5N3O4/c22-12-8-13(23)17(32-16-6-2-5-14-18(16)29-20(31)28-14)9-15(12)27-19(30)10-3-1-4-11(7-10)33-21(24,25)26/h1-9H,(H,27,30)(H2,28,29,31)
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InChIKey
CYFJNJBSYJWWOJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.0776
Rotatable Bonds
5
Heavy Atom Count
33
Polar Areas
96.21
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 46228950
ChEMBL ID
CHEMBL590543
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 = 10 nM
   TI
   LI
   LO
   TS
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 = 6900 nM
   TI
   LI
   LO
   TS