General Information of the Compound
| Compound ID |
CP0453150
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| Compound Name |
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]hept-2-ynamide
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| Structure |
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| Formula |
C20H17ClFN5O
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| Molecular Weight |
397.841
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| Canonical SMILES |
CCCCC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
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| InChI |
InChI=1S/C20H17ClFN5O/c1-2-3-4-5-6-19(28)27-18-10-14-17(11-23-18)24-12-25-20(14)26-13-7-8-16(22)15(21)9-13/h7-12H,2-4H2,1H3,(H,23,27,28)(H,24,25,26)
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| InChIKey |
PEOYVSCYYMEJBB-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