General Information of the Compound
| Compound ID |
CP0395617
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| Compound Name |
N-[(2S)-3-[4-[3-(5,5-dimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)-3-oxopropyl]-2-ethyl-6-methylphenoxy]-2-hydroxypropyl]-2-hydroxyacetamide
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| Structure |
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| Formula |
C27H37NO5S
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| Molecular Weight |
487.662
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| Canonical SMILES |
CCc1cc(CCC(=O)c2scc3CC(C)(C)CCc23)cc(C)c1OC[C@@H](O)CNC(=O)CO
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| InChI |
InChI=1S/C27H37NO5S/c1-5-19-11-18(10-17(2)25(19)33-15-21(30)13-28-24(32)14-29)6-7-23(31)26-22-8-9-27(3,4)12-20(22)16-34-26/h10-11,16,21,29-30H,5-9,12-15H2,1-4H3,(H,28,32)/t21-/m0/s1
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| InChIKey |
XZYNYUFRYDQRHD-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