General Information of the Compound
| Compound ID |
CP0549924
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| Compound Name |
US10011588, Example 14
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| Structure |
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| Formula |
C22H19F4N5O
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| Molecular Weight |
445.42
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| Canonical SMILES |
Fc1ccc(-c2ncccn2)c(c1)C(=O)N[C@H]1CCC[C@@H]1Nc1ccc(cn1)C(F)(F)F
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| InChI |
InChI=1S/C22H19F4N5O/c23-14-6-7-15(20-27-9-2-10-28-20)16(11-14)21(32)31-18-4-1-3-17(18)30-19-8-5-13(12-29-19)22(24,25)26/h2,5-12,17-18H,1,3-4H2,(H,29,30)(H,31,32)/t17-,18-/m0/s1
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| InChIKey |
WGZOMLPWMCXKOL-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