General Information of the Compound
| Compound ID |
CP0078880
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| Compound Name |
4-Dimethylamino-but-2-enoic acid {4-[3-chloro-4-(pyridin-2-ylmethoxy)-phenylamino]-3-cyano-7-ethoxy-quinolin-6-yl}-amide
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| Synonyms |
HKI-272
Neratinib (ERBB2 inhibitor)
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| Structure |
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| Formula |
C30H29ClN6O3
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| Molecular Weight |
557.054
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| Canonical SMILES |
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)\C=C\CN(C)C
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| InChI |
InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
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| InChIKey |
JWNPDZNEKVCWMY-VQHVLOKHSA-N
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| CAS |
698387-09-6
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05334, ATP-binding cassette sub-family C member 4
Protein ID: PT04542, Bile salt export pump
Protein ID: PT00922, Epidermal growth factor receptor
Cell-based Assay
Biochemical Assays
Protein ID: PT01101, Insulin receptor
Protein ID: PT01104, Insulin-like growth factor 1 receptor
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Clinical Information about the Compound
Drug 1 ( HKI-272 )
| Drug Name | HKI-272 | ||
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| Company | Wyeth Research | ||
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