General Information of the Compound
| Compound ID |
CP0847964
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| Compound Name |
N-(4-(1-Benzyl-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamido)butyl)-4-((4,5-dihydroisoxazol-3-yl)oxy)-N,N-dimethylbut-2-yn-1-aminium bromide
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| Structure |
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| Formula |
C30H34BrFN4O4
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| Molecular Weight |
613.528
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| Canonical SMILES |
C[N+](C)(CC#CCOC1=NOCC1)CCCCNC(=O)c1cn(Cc2ccccc2)c2c(F)cccc2c1=O.[Br-]
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| InChI |
InChI=1S/C30H33FN4O4.BrH/c1-35(2,18-8-9-19-38-27-15-20-39-33-27)17-7-6-16-32-30(37)25-22-34(21-23-11-4-3-5-12-23)28-24(29(25)36)13-10-14-26(28)31;/h3-5,10-14,22H,6-7,15-21H2,1-2H3;1H
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| InChIKey |
ANTDPPIJLQNELK-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