General Information of the Compound
| Compound ID |
CP0862686
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| Compound Name |
[(3S)-6-({2',6'-Dimethyl-4'-[3-(methylsulfonyl)propoxy]-biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic Acid Hemihydrate
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| Structure |
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| Formula |
C29H34O8S
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| Molecular Weight |
542.65
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| Canonical SMILES |
Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.O
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| InChI |
InChI=1S/C29H32O7S.H2O/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24;/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31);1H2/t23-;/m1./s1
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| InChIKey |
FOFXXEHXOCAJIW-GNAFDRTKSA-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: PT02793, Free fatty acid receptor 1
Protein ID: PT02522, Free fatty acid receptor 1
Protein ID: PT04096, Free fatty acid receptor 2
Protein ID: PT03133, Free fatty acid receptor 3
Protein ID: PT04427, Free fatty acid receptor 4