General Information of the Compound
| Compound ID |
CP0414406
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| Compound Name |
1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid
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| Structure |
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| Formula |
C27H31F3N6O3
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| Molecular Weight |
544.578
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| Canonical SMILES |
CC1(CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N)C(O)=O
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| InChI |
InChI=1S/C27H31F3N6O3/c1-26(25(38)39)9-13-35(14-10-26)21-15-22(34-24(33-21)27(28,29)30)36-12-2-3-20(17-36)23(37)32-11-8-18-4-6-19(16-31)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,32,37)(H,38,39)/t20-/m1/s1
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| InChIKey |
MZFDIDUAQNNHHY-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