N-(4-(3-BROMOPHENYLAMINO)-3-CYANO-7-METHOXYQUINOLIN-6-YL)-4-MORPHOLINOBUT-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 XXOLFZCJKCTSFL-ZZXKWVIFSA-N
Smiles COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)\C=C\CN4CCOCC4
InChI
InChI=1S/C25H24BrN5O3/c1-33-23-14-21-20(13-22(23)30-24(32)6-3-7-31-8-10-34-11-9-31)25(17(15-27)16-28-21)29-19-5-2-4-18(26)12-19/h2-6,12-14,16H,7-11H2,1H3,(H,28,29)(H,30,32)/b6-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24BrN5O3
Molecular Weight 522.39
AlogP 3.67
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 99.51
Molecular species NEUTRAL
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
- 3830010.81 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3830010.81 - - -

Cross References

Resources Reference
ChEMBL CHEMBL332497
PubChem 10098235
SureChEMBL SCHEMBL6382006
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