General Information of the Compound
| Compound ID |
CP0882743
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| Compound Name |
sodium 4-[(4-butoxyphenyl)thio]-20-(1-hydroxytridec-2-yn-1-yl)biphenyl-3-sulfonate
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| Structure |
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| Formula |
C35H43NaO5S2
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| Molecular Weight |
630.848
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| Canonical SMILES |
CCCCCCCCCCC#CC(O)c1ccccc1-c1ccc(Sc2ccc(OCCCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
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| InChI |
InChI=1S/C35H44O5S2.Na/c1-3-5-7-8-9-10-11-12-13-14-19-33(36)32-18-16-15-17-31(32)28-20-25-34(35(27-28)42(37,38)39)41-30-23-21-29(22-24-30)40-26-6-4-2;/h15-18,20-25,27,33,36H,3-13,26H2,1-2H3,(H,37,38,39);/q;+1/p-1
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| InChIKey |
CBESXHGMGSPONS-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
Protein ID: PT04536, Lysophosphatidic acid receptor 2
Protein ID: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01837, Sphingosine 1-phosphate receptor 2
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3