General Information of the Compound
| Compound ID |
CP0442239
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| Compound Name |
N-[4-(3-bromo-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methylpiperazin-1-yl)pent-2-ynamide
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| Structure |
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| Formula |
C23H23BrFN7O
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| Molecular Weight |
512.387
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| Canonical SMILES |
CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Br)c4)ncnc3cn2)CC1
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| InChI |
InChI=1S/C23H23BrFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)
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| InChIKey |
PXBVPDIMCOILPS-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