General Information of the Compound
| Compound ID |
CP0391492
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| Compound Name |
[4-[[6-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
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| Structure |
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| Formula |
C35H37N5O6S
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| Molecular Weight |
655.777
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| Canonical SMILES |
O=C(N1CCN(CC1)c1cc(=O)[nH]c(=O)n1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C35H37N5O6S/c41-31-17-32(38-10-12-39(13-11-38)33(42)35-18-24-14-25(19-35)16-26(15-24)20-35)40(34(43)37-31)22-23-4-6-28(7-5-23)46-47(44,45)30-3-1-2-27-21-36-9-8-29(27)30/h1-9,17,21,24-26H,10-16,18-20,22H2,(H,37,41,43)
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| InChIKey |
HVCWQFYBPNCEJE-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