General Information of the Compound
Compound ID
CP0919065
Compound Name
N-(3-methoxy-5-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl)-3-(trifluoromethoxy)benzamide
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Structure
Formula
C22H16F3N3O5
Molecular Weight
459.38
Canonical SMILES
COc1cc(NC(=O)c2cccc(OC(F)(F)F)c2)cc(Oc2cccc3[nH]c(=O)[nH]c23)c1
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InChI
InChI=1S/C22H16F3N3O5/c1-31-15-9-13(26-20(29)12-4-2-5-14(8-12)33-22(23,24)25)10-16(11-15)32-18-7-3-6-17-19(18)28-21(30)27-17/h2-11H,1H3,(H,26,29)(H2,27,28,30)
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InChIKey
ASLZGBXBAIETNF-UHFFFAOYSA-N
Physicochemical Property
logP
4.808
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
105.44
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 46228908
ChEMBL ID
CHEMBL589803
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 = 64 nM
   TI
   LI
   LO
   TS
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 = 16600 nM
   TI
   LI
   LO
   TS