General Information of the Compound
| Compound ID |
CP0417326
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| Compound Name |
[4-[[6-(4-benzylpiperazin-1-yl)-2,4-dioxopyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
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| Structure |
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| Formula |
C31H29N5O5S
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| Molecular Weight |
583.67
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| Canonical SMILES |
O=c1cc(N2CCN(Cc3ccccc3)CC2)n(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)c(=O)[nH]1
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| InChI |
InChI=1S/C31H29N5O5S/c37-29-19-30(35-17-15-34(16-18-35)21-23-5-2-1-3-6-23)36(31(38)33-29)22-24-9-11-26(12-10-24)41-42(39,40)28-8-4-7-25-20-32-14-13-27(25)28/h1-14,19-20H,15-18,21-22H2,(H,33,37,38)
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| InChIKey |
MSHFACDQLFPWQR-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