General Information of the Compound
| Compound ID |
CP0474123
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| Compound Name |
N-[(2S)-3-[4-[5-[3,4-dimethyl-5-[[methyl(propyl)amino]methyl]thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C27H38N4O5S
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| Molecular Weight |
530.691
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| Canonical SMILES |
CCCN(C)Cc1sc(c(C)c1C)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
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| InChI |
InChI=1S/C27H38N4O5S/c1-7-9-31(6)13-22-17(4)18(5)25(37-22)27-29-26(30-36-27)20-10-16(3)24(19(8-2)11-20)35-15-21(33)12-28-23(34)14-32/h10-11,21,32-33H,7-9,12-15H2,1-6H3,(H,28,34)/t21-/m0/s1
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| InChIKey |
LBQZXQMJOHXVBN-NRFANRHFSA-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