General Information of the Compound
| Compound ID |
CP0379993
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| Compound Name |
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-ethoxyquinazolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
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| Structure |
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| Formula |
C33H36N8O2
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| Molecular Weight |
576.705
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| Canonical SMILES |
CCOc1cc2ncnc(Nc3ccc4n(Cc5ccccc5)ncc4c3)c2cc1NC(=O)\C=C\CN1CCN(C)CC1
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| InChI |
InChI=1S/C33H36N8O2/c1-3-43-31-20-28-27(19-29(31)38-32(42)10-7-13-40-16-14-39(2)15-17-40)33(35-23-34-28)37-26-11-12-30-25(18-26)21-36-41(30)22-24-8-5-4-6-9-24/h4-12,18-21,23H,3,13-17,22H2,1-2H3,(H,38,42)(H,34,35,37)/b10-7+
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| InChIKey |
RSEKNDZBPQNPGL-JXMROGBWSA-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