General Information of the Compound
| Compound ID |
CP0308482
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| Compound Name |
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
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| Structure |
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| Formula |
C23H26F3N7O
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| Molecular Weight |
473.503
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| Canonical SMILES |
CN1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC[C@H]1C(=O)NCCc1ccc(cc1)C#N
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| InChI |
InChI=1S/C23H26F3N7O/c1-31-10-12-32(13-11-31)19-14-20(30-22(29-19)23(24,25)26)33-9-7-18(33)21(34)28-8-6-16-2-4-17(15-27)5-3-16/h2-5,14,18H,6-13H2,1H3,(H,28,34)/t18-/m0/s1
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| InChIKey |
IMDHTJNGKGZRCP-SFHVURJKSA-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