General Information of the Compound
| Compound ID |
CP0438553
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| Compound Name |
N-[4-(3-chloro-4-fluoroanilino)-7-[[1-(2-phenylethyl)triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
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| Structure |
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| Formula |
C28H23ClFN7O2
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| Molecular Weight |
543.99
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| Canonical SMILES |
Fc1ccc(Nc2ncnc3cc(OCc4cn(CCc5ccccc5)nn4)c(NC(=O)C=C)cc23)cc1Cl
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| InChI |
InChI=1S/C28H23ClFN7O2/c1-2-27(38)34-25-13-21-24(31-17-32-28(21)33-19-8-9-23(30)22(29)12-19)14-26(25)39-16-20-15-37(36-35-20)11-10-18-6-4-3-5-7-18/h2-9,12-15,17H,1,10-11,16H2,(H,34,38)(H,31,32,33)
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| InChIKey |
FXZXGCSIPRGRIG-UHFFFAOYSA-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