General Information of the Compound
| Compound ID |
CP0946830
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| Compound Name |
sodium 4-[(4-butoxyphenyl)thio]-20-[1-hydroxy-4-[(5-hydroxypentyl)oxy]but-2-yn-1-yl]biphenyl-3-sulfonate
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| Structure |
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| Formula |
C31H35NaO7S2
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| Molecular Weight |
606.738
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| Canonical SMILES |
CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
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| InChI |
InChI=1S/C31H36O7S2.Na/c1-2-3-22-38-25-14-16-26(17-15-25)39-30-18-13-24(23-31(30)40(34,35)36)27-10-5-6-11-28(27)29(33)12-9-21-37-20-8-4-7-19-32;/h5-6,10-11,13-18,23,29,32-33H,2-4,7-8,19-22H2,1H3,(H,34,35,36);/q;+1/p-1
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| InChIKey |
UJKUWJUXABGKML-UHFFFAOYSA-M
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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