General Information of the Compound
| Compound ID |
CP0432974
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| Compound Name |
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]but-2-enamide
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| Structure |
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| Formula |
C34H38N8O2
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| Molecular Weight |
590.732
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| Canonical SMILES |
CCOc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c2cc1NC(=O)\C=C\CN1C[C@H](C)N[C@H](C)C1
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| InChI |
InChI=1S/C34H38N8O2/c1-4-44-32-17-29-28(16-30(32)40-33(43)11-8-14-41-19-23(2)38-24(3)20-41)34(36-22-35-29)39-27-12-13-31-26(15-27)18-37-42(31)21-25-9-6-5-7-10-25/h5-13,15-18,22-24,38H,4,14,19-21H2,1-3H3,(H,40,43)(H,35,36,39)/b11-8+/t23-,24+
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| InChIKey |
AQEJOYTVPDGMEW-RRSRKQOQSA-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