General Information of the Compound
| Compound ID |
CP0519851
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| Compound Name |
US10011588, Example 16
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| Structure |
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| Formula |
C20H19F3N6O2
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| Molecular Weight |
432.406
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| Canonical SMILES |
Cc1noc(n1)-c1ccccc1C(=O)N[C@H]1CCC[C@@H]1Nc1ncc(cn1)C(F)(F)F
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| InChI |
InChI=1S/C20H19F3N6O2/c1-11-26-18(31-29-11)14-6-3-2-5-13(14)17(30)27-15-7-4-8-16(15)28-19-24-9-12(10-25-19)20(21,22)23/h2-3,5-6,9-10,15-16H,4,7-8H2,1H3,(H,27,30)(H,24,25,28)/t15-,16-/m0/s1
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| InChIKey |
VKQITOHHZFRWOU-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