General Information of the Compound
| Compound ID |
CP0379598
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| Compound Name |
N-[(2S)-3-[2-ethyl-4-[5-(3-ethyl-4,5,6,7-tetrahydro-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 |
C26H33N3O5S
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| Molecular Weight |
499.633
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| Canonical SMILES |
CCc1sc(c2CCCCc12)-c1nc(no1)-c1cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c1
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| InChI |
InChI=1S/C26H33N3O5S/c1-4-16-11-17(10-15(3)23(16)33-14-18(31)12-27-22(32)13-30)25-28-26(34-29-25)24-20-9-7-6-8-19(20)21(5-2)35-24/h10-11,18,30-31H,4-9,12-14H2,1-3H3,(H,27,32)/t18-/m0/s1
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| InChIKey |
AHMAZHQESFGFID-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