General Information of the Compound
| Compound ID |
CP0570251
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| Compound Name |
(Z)-N-[7-ethoxy-4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]-2-fluoro-3-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enamide
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| Structure |
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| Formula |
C30H30FN9O3
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| Molecular Weight |
583.628
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| Canonical SMILES |
CCOc1cc2ncnc(Nc3ccc(Oc4cc5nncn5cn4)c(C)c3)c2cc1NC(=O)C(\F)=C\[C@@H]1CCCN1C
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| InChI |
InChI=1S/C30H30FN9O3/c1-4-42-26-13-23-21(12-24(26)37-30(41)22(31)11-20-6-5-9-39(20)3)29(33-15-32-23)36-19-7-8-25(18(2)10-19)43-28-14-27-38-35-17-40(27)16-34-28/h7-8,10-17,20H,4-6,9H2,1-3H3,(H,37,41)(H,32,33,36)/b22-11-/t20-/m0/s1
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| InChIKey |
BQKAPRHCWWQTIM-PHZXFRFISA-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