General Information of the Compound
| Compound ID |
CP0545156
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| Compound Name |
(E)-N-[7-hydroxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-b]pyridazin-7-yloxy)anilino]quinazolin-6-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]prop-2-enamide
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| Structure |
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| Formula |
C28H27N9O3
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| Molecular Weight |
537.584
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| Canonical SMILES |
CN1CCC[C@@H]1\C=C\C(=O)Nc1cc2c(Nc3ccc(Oc4cnn5cnnc5c4)c(C)c3)ncnc2cc1O
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| InChI |
InChI=1S/C28H27N9O3/c1-17-10-18(5-7-25(17)40-20-11-26-35-31-16-37(26)32-14-20)33-28-21-12-23(24(38)13-22(21)29-15-30-28)34-27(39)8-6-19-4-3-9-36(19)2/h5-8,10-16,19,38H,3-4,9H2,1-2H3,(H,34,39)(H,29,30,33)/b8-6+/t19-/m1/s1
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| InChIKey |
LLRHFPTXSRUXGC-ZLQZBKBYSA-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