General Information of the Compound
| Compound ID |
CP0379602
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| Compound Name |
N-[(2S)-3-[2-ethyl-4-[5-(3-methoxy-5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C27H35N3O6S
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| Molecular Weight |
529.659
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| Canonical SMILES |
CCc1cc(cc(C)c1OC[C@@H](O)CNC(=O)CO)-c1noc(n1)-c1sc(OC)c2CC(C)(C)CCc12
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| InChI |
InChI=1S/C27H35N3O6S/c1-6-16-10-17(9-15(2)22(16)35-14-18(32)12-28-21(33)13-31)24-29-25(36-30-24)23-19-7-8-27(3,4)11-20(19)26(34-5)37-23/h9-10,18,31-32H,6-8,11-14H2,1-5H3,(H,28,33)/t18-/m0/s1
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| InChIKey |
WOOOCCMCMKVQTL-SFHVURJKSA-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