General Information of the Compound
| Compound ID |
CP0442590
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| Compound Name |
N-[3-[2-ethyl-4-[3-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C28H39NO6S
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| Molecular Weight |
517.688
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| Canonical SMILES |
CCc1cc(CCC(=O)c2sc(OC)c3CC(C)(C)CCc23)cc(C)c1OCC(O)CNC(=O)CO
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| InChI |
InChI=1S/C28H39NO6S/c1-6-19-12-18(11-17(2)25(19)35-16-20(31)14-29-24(33)15-30)7-8-23(32)26-21-9-10-28(3,4)13-22(21)27(34-5)36-26/h11-12,20,30-31H,6-10,13-16H2,1-5H3,(H,29,33)
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| InChIKey |
YLJFDDRJFPPSLG-UHFFFAOYSA-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: PT01688, Sphingosine 1-phosphate receptor 1
Protein ID: PT01838, Sphingosine 1-phosphate receptor 3