General Information of the Compound
| Compound ID |
CP0478658
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| Compound Name |
US10011588, Example 147
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| Structure |
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| Formula |
C21H18F4N6O
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| Molecular Weight |
446.408
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| Canonical SMILES |
Fc1cc(cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ncccc1-c1ncccn1)C(F)(F)F
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| InChI |
InChI=1S/C21H18F4N6O/c22-14-10-12(21(23,24)25)11-29-19(14)30-15-5-1-6-16(15)31-20(32)17-13(4-2-7-26-17)18-27-8-3-9-28-18/h2-4,7-11,15-16H,1,5-6H2,(H,29,30)(H,31,32)/t15-,16-/m0/s1
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| InChIKey |
YFSHMKRSYHMDMV-HOTGVXAUSA-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