General Information of the Compound
| Compound ID |
CP0538980
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| Compound Name |
US10011588, Example 1
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| Structure |
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| Formula |
C20H22F3N3O3
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| Molecular Weight |
409.408
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| Canonical SMILES |
COc1cccc(OC)c1C(=O)N[C@H]1CCC[C@@H]1Nc1ccc(cn1)C(F)(F)F
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| InChI |
InChI=1S/C20H22F3N3O3/c1-28-15-7-4-8-16(29-2)18(15)19(27)26-14-6-3-5-13(14)25-17-10-9-12(11-24-17)20(21,22)23/h4,7-11,13-14H,3,5-6H2,1-2H3,(H,24,25)(H,26,27)/t13-,14-/m0/s1
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| InChIKey |
YHPRZUWLSLAIRG-KBPBESRZSA-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