General Information of the Compound
| Compound ID |
CP0403257
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| Compound Name |
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dibutylamino)but-2-ynamide
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| Structure |
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| Formula |
C25H28ClFN6O
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| Molecular Weight |
482.991
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| Canonical SMILES |
CCCCN(CCCC)CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
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| InChI |
InChI=1S/C25H28ClFN6O/c1-3-5-11-33(12-6-4-2)13-7-8-24(34)32-23-15-19-22(16-28-23)29-17-30-25(19)31-18-9-10-21(27)20(26)14-18/h9-10,14-17H,3-6,11-13H2,1-2H3,(H,28,32,34)(H,29,30,31)
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| InChIKey |
GHQPLJWMCNPRIH-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