General Information of the Compound
Compound ID
CP0848912
Compound Name
1-(3,4-Difluorophenyl)-3-(3-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl)urea
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Structure
Formula
C20H14F2N4O3
Molecular Weight
396.353
Canonical SMILES
O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1ccc(F)c(F)c1
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InChI
InChI=1S/C20H14F2N4O3/c21-14-8-7-12(10-15(14)22)24-19(27)23-11-3-1-4-13(9-11)29-17-6-2-5-16-18(17)26-20(28)25-16/h1-10H,(H2,23,24,27)(H2,25,26,28)
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InChIKey
QBFIBXTUPLTYFT-UHFFFAOYSA-N
Physicochemical Property
logP
4.5707
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
99.01
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
3
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: 46228948
ChEMBL ID
CHEMBL591265
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 = 1120 nM
   TI
   LI
   LO
   TS
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 = 39000 nM
   TI
   LI
   LO
   TS