General Information of the Compound
Compound ID
CP0846908
Compound Name
3-Tert-butyl-N-(3-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl)benzamide
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Structure
Formula
C24H23N3O3
Molecular Weight
401.466
Canonical SMILES
CC(C)(C)c1cccc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1
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InChI
InChI=1S/C24H23N3O3/c1-24(2,3)16-8-4-7-15(13-16)22(28)25-17-9-5-10-18(14-17)30-20-12-6-11-19-21(20)27-23(29)26-19/h4-14H,1-3H3,(H,25,28)(H2,26,27,29)
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InChIKey
UNNUWHXBIJOHMZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.1983
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
86.98
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
30

"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: 46228640
ChEMBL ID
CHEMBL599659
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 = 17 nM
   TI
   LI
   LO
   TS
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 = 3500 nM
   TI
   LI
   LO
   TS