General Information of the Compound
| Compound ID |
CP0543324
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| Compound Name |
(E)-N-[7-hydroxy-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-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 |
C29H28N8O3
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| Molecular Weight |
536.596
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| Canonical SMILES |
CN1CCC[C@@H]1\C=C\C(=O)Nc1cc2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2cc1O
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| InChI |
InChI=1S/C29H28N8O3/c1-18-12-19(5-7-26(18)40-21-9-11-37-27(13-21)31-17-33-37)34-29-22-14-24(25(38)15-23(22)30-16-32-29)35-28(39)8-6-20-4-3-10-36(20)2/h5-9,11-17,20,38H,3-4,10H2,1-2H3,(H,35,39)(H,30,32,34)/b8-6+/t20-/m1/s1
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| InChIKey |
XKPNZYKHLRMXRP-CPSHHHPTSA-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