General Information of the Compound
| Compound ID |
CP0116344
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| Compound Name |
(3R)-N-[2-(6-cyanopyridin-3-yl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
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| Structure |
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| Formula |
C24H29F3N8O
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| Molecular Weight |
502.545
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| Canonical SMILES |
CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1ccc(nc1)C#N
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| InChI |
InChI=1S/C24H29F3N8O/c1-33-9-11-34(12-10-33)20-13-21(32-23(31-20)24(25,26)27)35-8-2-3-18(16-35)22(36)29-7-6-17-4-5-19(14-28)30-15-17/h4-5,13,15,18H,2-3,6-12,16H2,1H3,(H,29,36)/t18-/m1/s1
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| InChIKey |
MKHYOYUIGKEBPI-GOSISDBHSA-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