N-(4-(3-BROMOPHENYLAMINO)-3-CYANOQUINOLIN-6-YL)-4-(2-METHOXYETHOXY)BUT-2-YNAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key QFRXIKQLGYNTBV-UHFFFAOYSA-N
Smiles COCCOCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChI
InChI=1S/C23H19BrN4O3/c1-30-10-11-31-9-3-6-22(29)27-19-7-8-21-20(13-19)23(16(14-25)15-26-21)28-18-5-2-4-17(24)12-18/h2,4-5,7-8,12-13,15H,9-11H2,1H3,(H,26,28)(H,27,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H19BrN4O3
Molecular Weight 479.33
AlogP 3.72
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 96.27
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 930036.51 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 930036.51 - - -

Cross References

Resources Reference
ChEMBL CHEMBL115440
PubChem 11005320
SureChEMBL SCHEMBL1895606
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