General Information of the Compound
| Compound ID |
CP0906562
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| Compound Name |
(S,E)-5-(1-(hydroxyimino)-3-(4-(methylsulfonyl)phenyl)-3-o-tolylpropyl)-1-methylpyridin-2(1H)-one
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| Structure |
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| Formula |
C23H24N2O4S
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| Molecular Weight |
424.522
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| Canonical SMILES |
Cc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
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| InChI |
InChI=1S/C23H24N2O4S/c1-16-6-4-5-7-20(16)21(17-8-11-19(12-9-17)30(3,28)29)14-22(24-27)18-10-13-23(26)25(2)15-18/h4-13,15,21,27H,14H2,1-3H3/b24-22+/t21-/m0/s1
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| InChIKey |
SGXIOZDYSOPIFE-WZFMIUBLSA-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: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT04975, G-protein coupled bile acid receptor 1