General Information of the Compound
Compound ID
CP0845255
Compound Name
N-(3-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl)-2-(3-trifluoromethylphenyl)acetamide
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Structure
Formula
C21H16F3N3O4S
Molecular Weight
463.437
Canonical SMILES
O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)Cc4cccc(C(F)(F)F)c4)c3)c2[nH]1
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InChI
InChI=1S/C21H16F3N3O4S/c22-21(23,24)14-5-1-4-13(10-14)12-32(29,30)27-15-6-2-7-16(11-15)31-18-9-3-8-17-19(18)26-20(28)25-17/h1-11,27H,12H2,(H2,25,26,28)
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InChIKey
DCQNUCICWCUOAZ-UHFFFAOYSA-N
Physicochemical Property
logP
4.6092
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
104.05
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 46228524
ChEMBL ID
CHEMBL604705
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 > 10000 nM
   TI
   LI
   LO
   TS
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 = 17800 nM
   TI
   LI
   LO
   TS