General Information of the Compound
| Compound ID |
CP0116343
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| Compound Name |
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidine-3-carboxamide
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| Structure |
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| Formula |
C25H33N7O
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| Molecular Weight |
447.587
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| Canonical SMILES |
CN1CCN(CC1)c1cc(C)nc(n1)N1CCC[C@H](C1)C(=O)NCCc1ccc(cc1)C#N
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| InChI |
InChI=1S/C25H33N7O/c1-19-16-23(31-14-12-30(2)13-15-31)29-25(28-19)32-11-3-4-22(18-32)24(33)27-10-9-20-5-7-21(17-26)8-6-20/h5-8,16,22H,3-4,9-15,18H2,1-2H3,(H,27,33)/t22-/m1/s1
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| InChIKey |
JUZFKXCBDWBAPH-JOCHJYFZSA-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: PT02509, G-protein coupled bile acid receptor 1
Protein ID: PT04975, G-protein coupled bile acid receptor 1