General Information of the Compound
| Compound ID |
CP0559242
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| Compound Name |
N-[(2S)-3-[2-ethyl-6-methyl-4-[5-[4-methyl-5-[[methyl(propyl)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 |
C26H36N4O5S
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| Molecular Weight |
516.664
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| Canonical SMILES |
CCCN(C)Cc1sc(cc1C)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
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| InChI |
InChI=1S/C26H36N4O5S/c1-6-8-30(5)13-22-16(3)10-21(36-22)26-28-25(29-35-26)19-9-17(4)24(18(7-2)11-19)34-15-20(32)12-27-23(33)14-31/h9-11,20,31-32H,6-8,12-15H2,1-5H3,(H,27,33)/t20-/m0/s1
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| InChIKey |
QCHMRKCTBQPCTD-FQEVSTJZSA-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