General Information of the Compound
| Compound ID |
CP0407397
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| Compound Name |
N-[(2S)-3-[4-[5-[3,4-dimethyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-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 |
C28H40N4O5S
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| Molecular Weight |
544.718
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| Canonical SMILES |
CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1sc(CN(C)CC(C)C)c(C)c1C
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| InChI |
InChI=1S/C28H40N4O5S/c1-8-20-10-21(9-17(4)25(20)36-15-22(34)11-29-24(35)14-33)27-30-28(37-31-27)26-19(6)18(5)23(38-26)13-32(7)12-16(2)3/h9-10,16,22,33-34H,8,11-15H2,1-7H3,(H,29,35)/t22-/m0/s1
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| InChIKey |
QQCRLMZNIPHVFY-QFIPXVFZSA-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