General Information of the Compound
| Compound ID |
CP0420274
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| Compound Name |
N-[(2S)-3-[2-ethyl-4-[5-[5-[[ethyl(methyl)amino]methyl]-4-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C25H34N4O5S
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| Molecular Weight |
502.637
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| Canonical SMILES |
CCN(C)Cc1sc(cc1C)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
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| InChI |
InChI=1S/C25H34N4O5S/c1-6-17-10-18(8-16(4)23(17)33-14-19(31)11-26-22(32)13-30)24-27-25(34-28-24)20-9-15(3)21(35-20)12-29(5)7-2/h8-10,19,30-31H,6-7,11-14H2,1-5H3,(H,26,32)/t19-/m0/s1
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| InChIKey |
SQCHEXZMUPJZER-IBGZPJMESA-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