General Information of the Compound
| Compound ID |
CP0562277
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| Compound Name |
US10011588, Example 158
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| Structure |
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| Formula |
C23H22F4N6O
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| Molecular Weight |
474.462
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| Canonical SMILES |
CCc1nc(cnc1N[C@H]1CCC[C@@H]1NC(=O)c1cc(F)ccc1-c1ncccn1)C(F)(F)F
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| InChI |
InChI=1S/C23H22F4N6O/c1-2-16-21(30-12-19(31-16)23(25,26)27)32-17-5-3-6-18(17)33-22(34)15-11-13(24)7-8-14(15)20-28-9-4-10-29-20/h4,7-12,17-18H,2-3,5-6H2,1H3,(H,30,32)(H,33,34)/t17-,18-/m0/s1
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| InChIKey |
VNMUBFFMEFDEDV-ROUUACIJSA-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