General Information of the Compound
Compound ID |
CP0955445
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Compound Name |
sodium 4-[(4-butoxyphenyl)thio]-20-[1-hydroxy-4-[(5-hydroxyundecyl)oxy]but-2-yn-1-yl]biphenyl-3-sulfonate
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Structure |
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Formula |
C37H47NaO7S2
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Molecular Weight |
690.9
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Canonical SMILES |
CCCCOc1ccc(Sc2ccc(-c3ccccc3C(O)C#CCOCCCCCCCCCCCO)cc2S(=O)(=O)[O-])cc1.[Na+]
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InChI |
InChI=1S/C37H48O7S2.Na/c1-2-3-28-44-31-20-22-32(23-21-31)45-36-24-19-30(29-37(36)46(40,41)42)33-16-11-12-17-34(33)35(39)18-15-27-43-26-14-10-8-6-4-5-7-9-13-25-38;/h11-12,16-17,19-24,29,35,38-39H,2-10,13-14,25-28H2,1H3,(H,40,41,42);/q;+1/p-1
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InChIKey |
HHWKWBJKHGPHML-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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