General Information of the Compound
| Compound ID |
CP0414417
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| Compound Name |
1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
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| Structure |
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| Formula |
C26H29F3N6O3
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| Molecular Weight |
530.551
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| Canonical SMILES |
OC(=O)C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
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| InChI |
InChI=1S/C26H29F3N6O3/c27-26(28,29)25-32-21(34-12-8-19(9-13-34)24(37)38)14-22(33-25)35-11-1-2-20(16-35)23(36)31-10-7-17-3-5-18(15-30)6-4-17/h3-6,14,19-20H,1-2,7-13,16H2,(H,31,36)(H,37,38)/t20-/m1/s1
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| InChIKey |
BCNFTQRTFDSTCZ-HXUWFJFHSA-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