General Information of the Compound
| Compound ID |
CP0400048
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| Compound Name |
(2S)-3-(4-(3-(benzylcarbamothioyloxy)-3-phenylpropyl)phenyl)-2-ethoxypropanoic acid
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| Structure |
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| Formula |
C28H31NO4S
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| Molecular Weight |
477.626
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| Canonical SMILES |
CCO[C@@H](Cc1ccc(CCC(OC(=S)NCc2ccccc2)c2ccccc2)cc1)C(O)=O
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| InChI |
InChI=1S/C28H31NO4S/c1-2-32-26(27(30)31)19-22-15-13-21(14-16-22)17-18-25(24-11-7-4-8-12-24)33-28(34)29-20-23-9-5-3-6-10-23/h3-16,25-26H,2,17-20H2,1H3,(H,29,34)(H,30,31)/t25?,26-/m0/s1
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| InChIKey |
SEKXQBPSFURDHT-AMVUTOCUSA-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: PT00910, Peroxisome proliferator-activated receptor alpha
Protein ID: PT00915, Peroxisome proliferator-activated receptor gamma