General Information of the Compound
| Compound ID |
CP0483950
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| Compound Name |
US10011588, Example 45
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| Structure |
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| Formula |
C20H17F6N7O
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| Molecular Weight |
485.392
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| Canonical SMILES |
FC(F)(F)c1ccc(c(c1)C(=O)N[C@H]1CCC[C@@H]1Nc1cnc(cn1)C(F)(F)F)-n1nccn1
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| InChI |
InChI=1S/C20H17F6N7O/c21-19(22,23)11-4-5-15(33-29-6-7-30-33)12(8-11)18(34)32-14-3-1-2-13(14)31-17-10-27-16(9-28-17)20(24,25)26/h4-10,13-14H,1-3H2,(H,28,31)(H,32,34)/t13-,14-/m0/s1
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| InChIKey |
ZNIXSLVEKJTFEB-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