General Information of the Compound
| Compound ID |
CP0469682
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| Compound Name |
N-[(2S)-3-[4-[5-[2-[[butyl(methyl)amino]methyl]-6-methylpyridin-4-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C28H39N5O5
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| Molecular Weight |
525.65
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| Canonical SMILES |
CCCCN(C)Cc1cc(cc(C)n1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
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| InChI |
InChI=1S/C28H39N5O5/c1-6-8-9-33(5)15-23-13-22(11-19(4)30-23)28-31-27(32-38-28)21-10-18(3)26(20(7-2)12-21)37-17-24(35)14-29-25(36)16-34/h10-13,24,34-35H,6-9,14-17H2,1-5H3,(H,29,36)/t24-/m0/s1
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| InChIKey |
LUBIYCVWHMWRDG-DEOSSOPVSA-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