N-(4-(3-CHLORO-4-FLUOROPHENYLAMINO)-3-CYANOQUINOLIN-6-YL)-4-(DIMETHYLAMINO)BUT-2-ENAMIDE

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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 KXQYGHZAGFHMDJ-ONEGZZNKSA-N
Smiles CN(C)C\C=C\C(=O)Nc1ccc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChI
InChI=1S/C22H19ClFN5O/c1-29(2)9-3-4-21(30)27-15-6-8-20-17(10-15)22(14(12-25)13-26-20)28-16-5-7-19(24)18(23)11-16/h3-8,10-11,13H,9H2,1-2H3,(H,26,28)(H,27,30)/b4-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19ClFN5O
Molecular Weight 423.87
AlogP 4.12
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 81.05
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 650129.69 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 650129.69 - - -

Cross References

Resources Reference
ChEMBL CHEMBL323630
PubChem 9954075
SureChEMBL SCHEMBL6384324
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