General Information of the Compound
| Compound ID |
CP0420689
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| Compound Name |
[4-[[2,4-dioxo-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
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| Structure |
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| Formula |
C31H26F3N5O5S
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| Molecular Weight |
637.64
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| Canonical SMILES |
FC(F)(F)c1cccc(c1)N1CCN(CC1)c1cc(=O)[nH]c(=O)n1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
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| InChI |
InChI=1S/C31H26F3N5O5S/c32-31(33,34)23-4-2-5-24(17-23)37-13-15-38(16-14-37)29-18-28(40)36-30(41)39(29)20-21-7-9-25(10-8-21)44-45(42,43)27-6-1-3-22-19-35-12-11-26(22)27/h1-12,17-19H,13-16,20H2,(H,36,40,41)
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| InChIKey |
POVBMZMQCXRVOC-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