General Information of the Compound
Compound ID
CP0917067
Compound Name
N-(3-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl)-3-tertpentylbenzamide
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Structure
Formula
C25H25N3O3
Molecular Weight
415.493
Canonical SMILES
CCC(C)(C)c1cccc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1
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InChI
InChI=1S/C25H25N3O3/c1-4-25(2,3)17-9-5-8-16(14-17)23(29)26-18-10-6-11-19(15-18)31-21-13-7-12-20-22(21)28-24(30)27-20/h5-15H,4H2,1-3H3,(H,26,29)(H2,27,28,30)
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InChIKey
AIKJXDYVHVJKIU-UHFFFAOYSA-N
Physicochemical Property
logP
5.5884
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
86.98
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
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: 46228641
ChEMBL ID
CHEMBL599660
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 = 40 nM
   TI
   LI
   LO
   TS
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 = 3100 nM
   TI
   LI
   LO
   TS