General Information of the Compound
| Compound ID |
CP0414420
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| Compound Name |
4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-2-methoxybenzoic acid
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| Structure |
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| Formula |
C31H31F3N6O4
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| Molecular Weight |
608.621
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| Canonical SMILES |
COc1cc(ccc1C(O)=O)C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N
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| InChI |
InChI=1S/C31H31F3N6O4/c1-44-25-16-22(6-7-23(25)29(42)43)21-9-13-39(14-10-21)26-17-27(38-30(37-26)31(32,33)34)40-15-11-24(40)28(41)36-12-8-19-2-4-20(18-35)5-3-19/h2-7,16-17,21,24H,8-15H2,1H3,(H,36,41)(H,42,43)/t24-/m0/s1
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| InChIKey |
WIAGWRWRFOVUSG-DEOSSOPVSA-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: PT04975, G-protein coupled bile acid receptor 1
Protein ID: PT02509, G-protein coupled bile acid receptor 1