General Information of the Compound
| Compound ID |
CP0392960
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| Compound Name |
N-[3-[2-ethyl-6-methyl-4-[5-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-oxadiazol-3-yl]phenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C27H35N3O5S
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| Molecular Weight |
513.66
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| Canonical SMILES |
CCc1cc(cc(C)c1OCC(O)CNC(=O)CO)-c1noc(n1)-c1sc(C)c2CC(C)(C)CCc12
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| InChI |
InChI=1S/C27H35N3O5S/c1-6-17-10-18(9-15(2)23(17)34-14-19(32)12-28-22(33)13-31)25-29-26(35-30-25)24-20-7-8-27(4,5)11-21(20)16(3)36-24/h9-10,19,31-32H,6-8,11-14H2,1-5H3,(H,28,33)
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| InChIKey |
NQFHQWJVXNDTJB-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