General Information of the Compound
Compound ID
CP0895174
Compound Name
N-(3-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-7-yloxy)phenyl)-3-N-pyrrolidyl-benzamide
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Structure
Formula
C24H22N4O3
Molecular Weight
414.465
Canonical SMILES
O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)c1cccc(N2CCCC2)c1
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InChI
InChI=1S/C24H22N4O3/c29-23(16-6-3-8-18(14-16)28-12-1-2-13-28)25-17-7-4-9-19(15-17)31-21-11-5-10-20-22(21)27-24(30)26-20/h3-11,14-15H,1-2,12-13H2,(H,25,29)(H2,26,27,30)
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InChIKey
JVMRSZDCEJMQEL-UHFFFAOYSA-N
Physicochemical Property
logP
4.501
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
90.22
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: 46228664
ChEMBL ID
CHEMBL599048
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 = 115 nM
   TI
   LI
   LO
   TS
CL000252 WM266-4 Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS