N-[4-(3-BROMO-PHENYLAMINO)-3-CYANO-7-METHOXY-QUINOLIN-6-YL]-ACRYLAMIDE

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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 HKLOKSUROGEMSK-UHFFFAOYSA-N
Smiles COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)C=C
InChI
InChI=1S/C20H15BrN4O2/c1-3-19(26)25-17-8-15-16(9-18(17)27-2)23-11-12(10-22)20(15)24-14-6-4-5-13(21)7-14/h3-9,11H,1H2,2H3,(H,23,24)(H,25,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H15BrN4O2
Molecular Weight 423.26
AlogP 4.0
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 87.04
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 810027.94 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 810027.94 - - -

Cross References

Resources Reference
ChEMBL CHEMBL324718
PubChem 10295839
SureChEMBL SCHEMBL6381201
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