(E)-4-DIMETHYLAMINO-BUT-2-ENOIC ACID [4-(3-BROMO-PHENYLAMINO)-3-CYANO-7-ETHOXY-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 VTUZXOFBDITYJD-RMKNXTFCSA-N
Smiles CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)\C=C\CN(C)C
InChI
InChI=1S/C24H24BrN5O2/c1-4-32-22-13-20-19(12-21(22)29-23(31)9-6-10-30(2)3)24(16(14-26)15-27-20)28-18-8-5-7-17(25)11-18/h5-9,11-13,15H,4,10H2,1-3H3,(H,27,28)(H,29,31)/b9-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H24BrN5O2
Molecular Weight 494.38
AlogP 4.33
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 90.28
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
- 1600294.82 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1600294.82 - - -

Cross References

Resources Reference
ChEMBL CHEMBL114728
PubChem 9913648
SureChEMBL SCHEMBL6385833
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