General Information of the Compound
| Compound ID |
CP0420269
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| Compound Name |
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-methyl-5-[(2-methylpropylamino)methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C28H38N4O5
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| Molecular Weight |
510.635
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| Canonical SMILES |
CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cc(C)cc(CNCC(C)C)c1
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| InChI |
InChI=1S/C28H38N4O5/c1-6-21-11-22(9-19(5)26(21)36-16-24(34)14-30-25(35)15-33)27-31-28(37-32-27)23-8-18(4)7-20(10-23)13-29-12-17(2)3/h7-11,17,24,29,33-34H,6,12-16H2,1-5H3,(H,30,35)/t24-/m0/s1
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| InChIKey |
WTESIFZTTWKDGK-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