4-DIETHYLAMINO-BUT-2-ENOIC ACID [4-(3-CHLORO-4-FLUORO-PHENYLAMINO)-3-CYANO-7-METHOXY-QUINOLIN-6-YL]-AMIDE

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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 BYEZGHDYNSABOZ-VOTSOKGWSA-N
Smiles CCN(CC)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(cnc2cc1OC)C#N
InChI
InChI=1S/C25H25ClFN5O2/c1-4-32(5-2)10-6-7-24(33)31-22-12-18-21(13-23(22)34-3)29-15-16(14-28)25(18)30-17-8-9-20(27)19(26)11-17/h6-9,11-13,15H,4-5,10H2,1-3H3,(H,29,30)(H,31,33)/b7-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25ClFN5O2
Molecular Weight 481.95
AlogP 4.8
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 90.28
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 34.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 1910293.07 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1910293.07 - - -

Cross References

Resources Reference
ChEMBL CHEMBL424252
PubChem 9934935
SureChEMBL SCHEMBL6380481
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