General Information of the Compound
| Compound ID |
CP0442241
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| Compound Name |
N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(diethylamino)but-2-ynamide
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| Structure |
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| Formula |
C21H20ClFN6O
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| Molecular Weight |
426.883
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| Canonical SMILES |
CCN(CC)CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
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| InChI |
InChI=1S/C21H20ClFN6O/c1-3-29(4-2)9-5-6-20(30)28-19-11-15-18(12-24-19)25-13-26-21(15)27-14-7-8-17(23)16(22)10-14/h7-8,10-13H,3-4,9H2,1-2H3,(H,24,28,30)(H,25,26,27)
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| InChIKey |
MCIZZPUSTVXXPG-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