General Information of the Compound
| Compound ID |
CP0523875
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| Compound Name |
US10011588, Example 30
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| Structure |
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| Formula |
C19H22F3N5O2
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| Molecular Weight |
409.412
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| Canonical SMILES |
CCOc1ccc(C)nc1C(=O)N[C@H]1CCC[C@@H]1Nc1cnc(cn1)C(F)(F)F
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| InChI |
InChI=1S/C19H22F3N5O2/c1-3-29-14-8-7-11(2)25-17(14)18(28)27-13-6-4-5-12(13)26-16-10-23-15(9-24-16)19(20,21)22/h7-10,12-13H,3-6H2,1-2H3,(H,24,26)(H,27,28)/t12-,13-/m0/s1
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| InChIKey |
QBYFBRDXXSWPGL-STQMWFEESA-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