General Information of the Compound
| Compound ID |
CP0404698
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| Compound Name |
N-[3-[4-[3-[5,5-dimethyl-3-(trifluoromethyl)-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 |
C28H36F3NO5S
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| Molecular Weight |
555.659
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| Canonical SMILES |
CCc1cc(CCC(=O)c2sc(c3CC(C)(C)CCc23)C(F)(F)F)cc(C)c1OCC(O)CNC(=O)CO
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| InChI |
InChI=1S/C28H36F3NO5S/c1-5-18-11-17(10-16(2)24(18)37-15-19(34)13-32-23(36)14-33)6-7-22(35)25-20-8-9-27(3,4)12-21(20)26(38-25)28(29,30)31/h10-11,19,33-34H,5-9,12-15H2,1-4H3,(H,32,36)
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| InChIKey |
XIXKUPRCFBWXSD-UHFFFAOYSA-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