General Information of the Compound
| Compound ID |
CP0420270
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| Compound Name |
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-[[methyl(2-methylpropyl)amino]methyl]-5-propylphenyl]-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 |
CCCc1cc(CN(C)CC(C)C)cc(c1)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
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| InChI |
InChI=1S/C31H44N4O5/c1-7-9-22-11-23(17-35(6)16-20(3)4)13-26(12-22)31-33-30(34-40-31)25-10-21(5)29(24(8-2)14-25)39-19-27(37)15-32-28(38)18-36/h10-14,20,27,36-37H,7-9,15-19H2,1-6H3,(H,32,38)/t27-/m0/s1
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| InChIKey |
CQEYNOPKCKOTDB-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