General Information of the Compound
| Compound ID |
CP0403890
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| Compound Name |
N-[3-[4-[5-[3-ethyl-5-methyl-4-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C26H35N3O5S
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| Molecular Weight |
501.649
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| Canonical SMILES |
CCc1c(CC(C)C)c(C)sc1-c1nc(no1)-c1cc(C)c(OCC(O)CNC(=O)CO)c(C)c1
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| InChI |
InChI=1S/C26H35N3O5S/c1-7-20-21(8-14(2)3)17(6)35-24(20)26-28-25(29-34-26)18-9-15(4)23(16(5)10-18)33-13-19(31)11-27-22(32)12-30/h9-10,14,19,30-31H,7-8,11-13H2,1-6H3,(H,27,32)
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| InChIKey |
KPBIFJBIOKRWRR-UHFFFAOYSA-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