General Information of the Compound
| Compound ID |
CP0549125
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| Compound Name |
[4-[[2,4-dioxo-6-[4-(tricyclo[3.3.1.03,7]nonane-3-carbonyl)piperazin-1-yl]pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
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| Structure |
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| Formula |
C34H35N5O6S
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| Molecular Weight |
641.75
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| Canonical SMILES |
O=C(N1CCN(CC1)c1cc(=O)[nH]c(=O)n1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C12CC3CC1CC(C2)C3
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| InChI |
InChI=1S/C34H35N5O6S/c40-30-17-31(37-10-12-38(13-11-37)32(41)34-18-23-14-24(19-34)16-26(34)15-23)39(33(42)36-30)21-22-4-6-27(7-5-22)45-46(43,44)29-3-1-2-25-20-35-9-8-28(25)29/h1-9,17,20,23-24,26H,10-16,18-19,21H2,(H,36,40,42)
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| InChIKey |
YRGDJYHSCJUVOB-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