General Information of the Compound
Compound ID
CP0897184
Compound Name
N-(3-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl)-3-trifluoromethylthio-benzamide
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Structure
Formula
C21H14F3N3O3S
Molecular Weight
445.422
Canonical SMILES
O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(SC(F)(F)F)c1
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InChI
InChI=1S/C21H14F3N3O3S/c22-21(23,24)31-15-7-1-4-12(10-15)19(28)25-13-5-2-6-14(11-13)30-17-9-3-8-16-18(17)27-20(29)26-16/h1-11H,(H,25,28)(H2,26,27,29)
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InChIKey
FOEHPRUQMPZGMN-UHFFFAOYSA-N
Physicochemical Property
logP
5.5127
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
86.98
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: 46228620
ChEMBL ID
CHEMBL605328
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 = 5 nM
   TI
   LI
   LO
   TS
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 = 6480 nM
   TI
   LI
   LO
   TS