General Information of the Compound
| Compound ID |
CP0570125
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| Compound Name |
(E)-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-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 |
C30H31N9O3
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| Molecular Weight |
565.638
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| Canonical SMILES |
CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)\C=C\[C@H]1CCCN1C
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| InChI |
InChI=1S/C30H31N9O3/c1-4-41-26-14-23-22(13-24(26)36-28(40)10-8-21-6-5-11-38(21)3)30(32-16-31-23)35-20-7-9-25(19(2)12-20)42-29-15-27-37-34-18-39(27)17-33-29/h7-10,12-18,21H,4-6,11H2,1-3H3,(H,36,40)(H,31,32,35)/b10-8+/t21-/m1/s1
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| InChIKey |
RCXKACUHTAVIBD-ZQAUEJBPSA-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