General Information of the Compound
| Compound ID |
CP0857958
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| Compound Name |
(S,E)-1-(4-(3-(hydroxyimino)-3-(2-methylpyridin-4-yl)-1-o-tolylpropyl)phenyl)piperidine-4-carboxylic acid
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| Structure |
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| Formula |
C28H31N3O3
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| Molecular Weight |
457.574
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| Canonical SMILES |
Cc1cc(/C(C[C@@H](c2ccc(N3CCC(C(=O)O)CC3)cc2)c2ccccc2C)=N/O)ccn1
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| InChI |
InChI=1S/C28H31N3O3/c1-19-5-3-4-6-25(19)26(18-27(30-34)23-11-14-29-20(2)17-23)21-7-9-24(10-8-21)31-15-12-22(13-16-31)28(32)33/h3-11,14,17,22,26,34H,12-13,15-16,18H2,1-2H3,(H,32,33)/b30-27+/t26-/m0/s1
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| InChIKey |
FYRQRNSTHCHLNF-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