General Information of the Compound
| Compound ID |
CP0364409
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| Compound Name |
(3R)-N-[2-(2-cyanopyrimidin-5-yl)ethyl]-1-[6-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
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| Structure |
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| Formula |
C24H30F3N9O
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| Molecular Weight |
517.56
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| Canonical SMILES |
CCN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CCC[C@H](C1)C(=O)NCCc1cnc(nc1)C#N
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| InChI |
InChI=1S/C24H30F3N9O/c1-2-34-8-10-35(11-9-34)20-12-21(33-23(32-20)24(25,26)27)36-7-3-4-18(16-36)22(37)29-6-5-17-14-30-19(13-28)31-15-17/h12,14-15,18H,2-11,16H2,1H3,(H,29,37)/t18-/m1/s1
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| InChIKey |
MJKSBDOYJVJJGS-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