General Information of the Compound
| Compound ID |
CP0943775
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| Compound Name |
sodium 4-[(4-butoxyphenyl)thio]-20-[1-hydroxy-4-(3-hydroxypropoxy)but-2-yn-1-yl]biphenyl-3-sulfonate
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| Structure |
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| Formula |
C29H31NaO7S2
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| Molecular Weight |
578.684
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| Canonical SMILES |
CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
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| InChI |
InChI=1S/C29H32O7S2.Na/c1-2-3-20-36-23-12-14-24(15-13-23)37-28-16-11-22(21-29(28)38(32,33)34)25-8-4-5-9-26(25)27(31)10-6-18-35-19-7-17-30;/h4-5,8-9,11-16,21,27,30-31H,2-3,7,17-20H2,1H3,(H,32,33,34);/q;+1/p-1
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| InChIKey |
LAKGLUJKDWUMJV-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