General Information of the Compound
| Compound ID |
CP0379596
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| Compound Name |
N-[(2S)-3-[2-ethyl-4-[5-(3-ethylspiro[6,7-dihydro-4H-2-benzothiophene-5,1'-cyclopentane]-1-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C30H39N3O5S
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| Molecular Weight |
553.725
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| Canonical SMILES |
CCc1sc(c2CCC3(CCCC3)Cc12)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
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| InChI |
InChI=1S/C30H39N3O5S/c1-4-19-13-20(12-18(3)26(19)37-17-21(35)15-31-25(36)16-34)28-32-29(38-33-28)27-22-8-11-30(9-6-7-10-30)14-23(22)24(5-2)39-27/h12-13,21,34-35H,4-11,14-17H2,1-3H3,(H,31,36)/t21-/m0/s1
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| InChIKey |
XXYNQALLTAYNRF-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