General Information of the Compound
| Compound ID |
CP0440021
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| Compound Name |
N-[(2S)-3-[2-ethyl-4-[5-(5-ethyl-6-pyrrolidin-1-ylpyridin-3-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C27H35N5O5
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| Molecular Weight |
509.607
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| Canonical SMILES |
CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1cnc(N2CCCC2)c(CC)c1
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| InChI |
InChI=1S/C27H35N5O5/c1-4-18-11-20(10-17(3)24(18)36-16-22(34)14-28-23(35)15-33)25-30-27(37-31-25)21-12-19(5-2)26(29-13-21)32-8-6-7-9-32/h10-13,22,33-34H,4-9,14-16H2,1-3H3,(H,28,35)/t22-/m0/s1
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| InChIKey |
ASDGDYJTNXVUCK-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