General Information of the Compound
Compound ID
CP0887305
Compound Name
N-(3-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl)-4-(trifluoromethyl)benzamide
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Structure
Formula
C20H14F3N3O4S
Molecular Weight
449.41
Canonical SMILES
O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3)c2[nH]1
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InChI
InChI=1S/C20H14F3N3O4S/c21-20(22,23)12-7-9-15(10-8-12)31(28,29)26-13-3-1-4-14(11-13)30-17-6-2-5-16-18(17)25-19(27)24-16/h1-11,26H,(H2,24,25,27)
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InChIKey
FYKNIPICMCPTJD-UHFFFAOYSA-N
Physicochemical Property
logP
4.4681
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
104.05
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 46228525
ChEMBL ID
CHEMBL596984
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 = 730 nM
   TI
   LI
   LO
   TS
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS