General Information of the Compound
Compound ID
CP0897168
Compound Name
N-(3-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl)-3-phenylpropanamide
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Structure
Formula
C21H19N3O4S
Molecular Weight
409.467
Canonical SMILES
O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)CCc4ccccc4)c3)c2[nH]1
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InChI
InChI=1S/C21H19N3O4S/c25-21-22-18-10-5-11-19(20(18)23-21)28-17-9-4-8-16(14-17)24-29(26,27)13-12-15-6-2-1-3-7-15/h1-11,14,24H,12-13H2,(H2,22,23,25)
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InChIKey
JJPHTHSTLURPFU-UHFFFAOYSA-N
Physicochemical Property
logP
3.6329
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
104.05
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 46228553
ChEMBL ID
CHEMBL598835
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 = 94000 nM
   TI
   LI
   LO
   TS
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS