General Information of the Compound
| Compound ID |
CP0420403
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| Compound Name |
(3R)-3-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]thiophen-2-yl]hex-4-ynoic acid
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| Structure |
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| Formula |
C29H32O6S2
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| Molecular Weight |
540.703
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| Canonical SMILES |
CC#C[C@@H](CC(O)=O)c1ccc(OCc2cccc(c2)-c2c(C)cc(OCCCS(C)(=O)=O)cc2C)s1
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| InChI |
InChI=1S/C29H32O6S2/c1-5-8-23(18-27(30)31)26-11-12-28(36-26)35-19-22-9-6-10-24(17-22)29-20(2)15-25(16-21(29)3)34-13-7-14-37(4,32)33/h6,9-12,15-17,23H,7,13-14,18-19H2,1-4H3,(H,30,31)/t23-/m0/s1
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| InChIKey |
UVWVLVQOGNGGEO-QHCPKHFHSA-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: PT04427, Free fatty acid receptor 4
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma