General Information of the Compound
| Compound ID |
CP0177664
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| Compound Name |
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(2-methylpropyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C27H38N4O5S
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| Molecular Weight |
530.691
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| Canonical SMILES |
CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cc(C)c(CN(C)CC(C)C)s1
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| InChI |
InChI=1S/C27H38N4O5S/c1-7-19-10-20(8-18(5)25(19)35-15-21(33)11-28-24(34)14-32)26-29-27(36-30-26)22-9-17(4)23(37-22)13-31(6)12-16(2)3/h8-10,16,21,32-33H,7,11-15H2,1-6H3,(H,28,34)/t21-/m0/s1
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| InChIKey |
GHEKPOPATTZHPU-NRFANRHFSA-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