General Information of the Compound
| Compound ID |
CP0424034
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| Compound Name |
US10011588, Example 86
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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 |
CCOc1cccnc1C(=O)N[C@H]1CCC[C@]1(C)Nc1cnc(cn1)C(F)(F)F
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| InChI |
InChI=1S/C19H22F3N5O2/c1-3-29-12-6-5-9-23-16(12)17(28)26-13-7-4-8-18(13,2)27-15-11-24-14(10-25-15)19(20,21)22/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,25,27)(H,26,28)/t13-,18-/m0/s1
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| InChIKey |
LTHCKXDQKJPPIY-UGSOOPFHSA-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