General Information of the Compound
| Compound ID |
CP0446794
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| Compound Name |
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-(5-methyl-6-pentan-3-ylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C27H36N4O5
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| Molecular Weight |
496.608
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| Canonical SMILES |
CCC(CC)c1ncc(cc1C)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
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| InChI |
InChI=1S/C27H36N4O5/c1-6-18(7-2)24-16(4)9-21(12-29-24)27-30-26(31-36-27)20-10-17(5)25(19(8-3)11-20)35-15-22(33)13-28-23(34)14-32/h9-12,18,22,32-33H,6-8,13-15H2,1-5H3,(H,28,34)/t22-/m0/s1
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| InChIKey |
ZMNOUBNUOQDFTE-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