General Information of the Compound
| Compound ID |
CP0518704
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| Compound Name |
N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(3-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
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| Structure |
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| Formula |
C27H20ClF2N7O2
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| Molecular Weight |
547.953
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| Canonical SMILES |
Fc1cccc(Cn2cc(COc3cc4ncnc(Nc5ccc(F)c(Cl)c5)c4cc3NC(=O)C=C)nn2)c1
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| InChI |
InChI=1S/C27H20ClF2N7O2/c1-2-26(38)34-24-10-20-23(31-15-32-27(20)33-18-6-7-22(30)21(28)9-18)11-25(24)39-14-19-13-37(36-35-19)12-16-4-3-5-17(29)8-16/h2-11,13,15H,1,12,14H2,(H,34,38)(H,31,32,33)
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| InChIKey |
IWDPHKMXZATXEI-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
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000063 | Hep-G2 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 29000 nM
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| CL000157 | NCI-H1975 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 505 nM
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