General Information of the Compound
| Compound ID |
CP0498953
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| Compound Name |
[4-[[3-[1-(1-adamantylmethyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
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| Structure |
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| Formula |
C35H40N4O5S
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| Molecular Weight |
628.795
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| Canonical SMILES |
O=C1NC(=O)N(C1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C1CCN(CC23CC4CC(CC(C4)C2)C3)CC1
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| InChI |
InChI=1S/C35H40N4O5S/c40-33-31(17-23-4-6-29(7-5-23)44-45(42,43)32-3-1-2-27-21-36-11-8-30(27)32)39(34(41)37-33)28-9-12-38(13-10-28)22-35-18-24-14-25(19-35)16-26(15-24)20-35/h1-8,11,21,24-26,28,31H,9-10,12-20,22H2,(H,37,40,41)
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| InChIKey |
SHGPBMGKPZQXEH-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