General Information of the Compound
| Compound ID |
CP0566502
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| Compound Name |
N-[(2S)-3-[2-ethyl-4-[5-[5-[[2-hydroxyethyl(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 |
C25H34N4O6S
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| Molecular Weight |
518.636
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| Canonical SMILES |
CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cc(C)c(CN(C)CCO)s1
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| InChI |
InChI=1S/C25H34N4O6S/c1-5-17-10-18(8-16(3)23(17)34-14-19(32)11-26-22(33)13-31)24-27-25(35-28-24)20-9-15(2)21(36-20)12-29(4)6-7-30/h8-10,19,30-32H,5-7,11-14H2,1-4H3,(H,26,33)/t19-/m0/s1
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| InChIKey |
CAKSVMZMPSHZHG-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