General Information of the Compound
| Compound ID |
CP0446648
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| Compound Name |
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-(diethylamino)but-2-ynamide
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| Structure |
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| Formula |
C22H21ClFN5O
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| Molecular Weight |
425.895
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| Canonical SMILES |
CCN(CC)CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
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| InChI |
InChI=1S/C22H21ClFN5O/c1-3-29(4-2)11-5-6-21(30)27-15-8-10-20-17(12-15)22(26-14-25-20)28-16-7-9-19(24)18(23)13-16/h7-10,12-14H,3-4,11H2,1-2H3,(H,27,30)(H,25,26,28)
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| InChIKey |
FQGVUAQWOXXERW-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