General Information of the Compound
| Compound ID |
CP0487249
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| Compound Name |
[4-[[6-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2,4-dioxopyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
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| Structure |
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| Formula |
C32H35N5O6S
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| Molecular Weight |
617.728
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| Canonical SMILES |
O=C(CC1CCCCC1)N1CCN(CC1)c1cc(=O)[nH]c(=O)n1Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1
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| InChI |
InChI=1S/C32H35N5O6S/c38-29-20-30(35-15-17-36(18-16-35)31(39)19-23-5-2-1-3-6-23)37(32(40)34-29)22-24-9-11-26(12-10-24)43-44(41,42)28-8-4-7-25-21-33-14-13-27(25)28/h4,7-14,20-21,23H,1-3,5-6,15-19,22H2,(H,34,38,40)
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| InChIKey |
PCPUUEZDFJFOAA-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