General Information of the Compound
| Compound ID |
CP0906563
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| Compound Name |
(S,E)-4'-(3-(hydroxyimino)-3-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-1-o-tolylpropyl)biphenyl-4-carboxylic acid
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| Structure |
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| Formula |
C29H26N2O4
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| Molecular Weight |
466.537
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| Canonical SMILES |
Cc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
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| InChI |
InChI=1S/C29H26N2O4/c1-19-5-3-4-6-25(19)26(17-27(30-35)24-15-16-28(32)31(2)18-24)22-11-7-20(8-12-22)21-9-13-23(14-10-21)29(33)34/h3-16,18,26,35H,17H2,1-2H3,(H,33,34)/b30-27+/t26-/m0/s1
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| InChIKey |
RSVRJXDRUUJGOO-MMZFVREHSA-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