General Information of the Compound
| Compound ID |
CP0414428
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| Compound Name |
2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]oxyphenyl]acetic 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 |
OC(=O)Cc1ccc(OC2CCN(CC2)c2cc(nc(n2)C(F)(F)F)N2CC[C@H]2C(=O)NCCc2ccc(cc2)C#N)cc1
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| InChI |
InChI=1S/C31H31F3N6O4/c32-31(33,34)30-37-26(39-14-10-24(11-15-39)44-23-7-5-21(6-8-23)17-28(41)42)18-27(38-30)40-16-12-25(40)29(43)36-13-9-20-1-3-22(19-35)4-2-20/h1-8,18,24-25H,9-17H2,(H,36,43)(H,41,42)/t25-/m0/s1
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| InChIKey |
SEJKRPRNVCOMDV-VWLOTQADSA-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