General Information of the Compound
| Compound ID |
CP0451124
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| Compound Name |
[2-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-3H-benzimidazol-5-yl] isoquinoline-5-sulfonate
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| Structure |
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| Formula |
C29H26N4O6S2
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| Molecular Weight |
590.683
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| Canonical SMILES |
CS(=O)(=O)c1ccc(cc1)C(=O)N1CCC(CC1)c1nc2cc(OS(=O)(=O)c3cccc4cnccc34)ccc2[nH]1
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| InChI |
InChI=1S/C29H26N4O6S2/c1-40(35,36)23-8-5-20(6-9-23)29(34)33-15-12-19(13-16-33)28-31-25-10-7-22(17-26(25)32-28)39-41(37,38)27-4-2-3-21-18-30-14-11-24(21)27/h2-11,14,17-19H,12-13,15-16H2,1H3,(H,31,32)
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| InChIKey |
LTENGWVQTRLEGO-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