General Information of the Compound
| Compound ID |
CP0554436
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| Compound Name |
[3-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl] benzenesulfonate
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| Structure |
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| Formula |
C25H27NO5S
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| Molecular Weight |
453.56
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| Canonical SMILES |
OC[C@H]1CCCN1Cc1ccc(COc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1
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| InChI |
InChI=1S/C25H27NO5S/c27-18-22-6-5-15-26(22)17-20-11-13-21(14-12-20)19-30-23-7-4-8-24(16-23)31-32(28,29)25-9-2-1-3-10-25/h1-4,7-14,16,22,27H,5-6,15,17-19H2/t22-/m1/s1
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| InChIKey |
ISRDJACTUWHCSE-JOCHJYFZSA-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
Protein ID: PT01766, Sphingosine kinase 1
Protein ID: PT01765, Sphingosine kinase 2