General Information of the Compound
| Compound ID |
CP0434662
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| Compound Name |
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[3-methyl-5-[[methyl(2-methylpropyl)amino]methyl]phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C29H40N4O5
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| Molecular Weight |
524.662
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| Canonical SMILES |
CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cc(C)cc(CN(C)CC(C)C)c1
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| InChI |
InChI=1S/C29H40N4O5/c1-7-22-12-23(10-20(5)27(22)37-17-25(35)13-30-26(36)16-34)28-31-29(38-32-28)24-9-19(4)8-21(11-24)15-33(6)14-18(2)3/h8-12,18,25,34-35H,7,13-17H2,1-6H3,(H,30,36)/t25-/m0/s1
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| InChIKey |
MRILPTODMZTGQK-VWLOTQADSA-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