General Information of the Compound
| Compound ID |
CP0431408
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| Compound Name |
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]but-2-enamide
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| Structure |
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| Formula |
C35H39N7O2
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| Molecular Weight |
589.744
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| Canonical SMILES |
CCOc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c2cc1NC(=O)\C=C\CN1[C@@H](C)CCC[C@H]1C
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| InChI |
InChI=1S/C35H39N7O2/c1-4-44-33-20-30-29(19-31(33)40-34(43)14-9-17-41-24(2)10-8-11-25(41)3)35(37-23-36-30)39-28-15-16-32-27(18-28)21-38-42(32)22-26-12-6-5-7-13-26/h5-7,9,12-16,18-21,23-25H,4,8,10-11,17,22H2,1-3H3,(H,40,43)(H,36,37,39)/b14-9+/t24-,25+
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| InChIKey |
AEBKFOMFJMJUFH-VPGRUKGMSA-N
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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: PT00922, Epidermal growth factor receptor
Protein ID: PT01233, Receptor tyrosine-protein kinase erbB-2
Protein ID: PT01159, Receptor tyrosine-protein kinase erbB-4
Protein ID: PT00892, Tyrosine-protein kinase JAK3