General Information of the Compound
| Compound ID |
CP0426711
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| Compound Name |
N-[[(2S,6S)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-6-methylpiperidin-2-yl]methyl]quinoline-8-carboxamide
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| Structure |
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| Formula |
C28H27FN4O2S
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| Molecular Weight |
502.615
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| Canonical SMILES |
C[C@H]1CCC[C@@H](CNC(=O)c2cccc3cccnc23)N1C(=O)c1nc(C)sc1-c1ccc(F)cc1
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| InChI |
InChI=1S/C28H27FN4O2S/c1-17-6-3-9-22(16-31-27(34)23-10-4-7-19-8-5-15-30-24(19)23)33(17)28(35)25-26(36-18(2)32-25)20-11-13-21(29)14-12-20/h4-5,7-8,10-15,17,22H,3,6,9,16H2,1-2H3,(H,31,34)/t17-,22-/m0/s1
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| InChIKey |
QDFUSTLNIXAUHP-JTSKRJEESA-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: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1