General Information of the Compound
| Compound ID |
CP0414585
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| Compound Name |
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[[methyl(2-methylpropyl)amino]methyl]-5-propan-2-ylphenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C31H44N4O5
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| Molecular Weight |
552.716
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| Canonical SMILES |
CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cc(CN(C)CC(C)C)cc(c1)C(C)C
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| InChI |
InChI=1S/C31H44N4O5/c1-8-23-12-25(9-21(6)29(23)39-18-27(37)14-32-28(38)17-36)30-33-31(40-34-30)26-11-22(10-24(13-26)20(4)5)16-35(7)15-19(2)3/h9-13,19-20,27,36-37H,8,14-18H2,1-7H3,(H,32,38)/t27-/m0/s1
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| InChIKey |
DJBSTIZJYUZLHP-MHZLTWQESA-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