N-(4-(3-BROMOPHENYLAMINO)-3-CYANOQUINOLIN-6-YL)-4-THIOMORPHOLINOBUT-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 YSDJJHLEMPHMFB-UHFFFAOYSA-N
Smiles Brc1cccc(Nc2c(cnc3ccc(NC(=O)C#CCN4CCSCC4)cc23)C#N)c1
InChI
InChI=1S/C24H20BrN5OS/c25-18-3-1-4-19(13-18)29-24-17(15-26)16-27-22-7-6-20(14-21(22)24)28-23(31)5-2-8-30-9-11-32-12-10-30/h1,3-4,6-7,13-14,16H,8-12H2,(H,27,29)(H,28,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20BrN5OS
Molecular Weight 506.42
AlogP 4.56
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 106.35
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 550047.25 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 550047.25 - - -

Cross References

Resources Reference
ChEMBL CHEMBL327023
PubChem 11762902
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