General Information of the Compound
Compound ID
CP0565555
Compound Name
N-(4-ethylpyridin-2-yl)-4-[6-(prop-2-enoylamino)quinolin-4-yl]oxybenzamide
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Structure
Formula
C26H22N4O3
Molecular Weight
438.487
Canonical SMILES
CCc1ccnc(NC(=O)c2ccc(Oc3ccnc4ccc(NC(=O)C=C)cc34)cc2)c1
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InChI
InChI=1S/C26H22N4O3/c1-3-17-11-13-28-24(15-17)30-26(32)18-5-8-20(9-6-18)33-23-12-14-27-22-10-7-19(16-21(22)23)29-25(31)4-2/h4-16H,2-3H2,1H3,(H,29,31)(H,28,30,32)
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InChIKey
VYZQSAKXLMEDCB-UHFFFAOYSA-N
Physicochemical Property
logP
5.3613
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
93.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 121273408
ChEMBL ID
CHEMBL4752700
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: PT01308, Tyrosine-protein kinase BTK
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1.2 nM
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