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

/static/temp/default.svg Search structure
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 MXBVVVDUUIDCNR-UHFFFAOYSA-N
Smiles COCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChI
InChI=1S/C21H15BrN4O2/c1-28-9-3-6-20(27)25-17-7-8-19-18(11-17)21(14(12-23)13-24-19)26-16-5-2-4-15(22)10-16/h2,4-5,7-8,10-11,13H,9H2,1H3,(H,24,26)(H,25,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H15BrN4O2
Molecular Weight 435.27
AlogP 3.85
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 87.04
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 960063.59 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 960063.59 - - -

Cross References

Resources Reference
ChEMBL CHEMBL114593
PubChem 10884588
SureChEMBL SCHEMBL6381504
CONTENTS