General Information of the Compound
| Compound ID |
CP0536887
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| Compound Name |
US10011588, Example 139
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| Structure |
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| Formula |
C22H18F5N5O
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| Molecular Weight |
463.41
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| Canonical SMILES |
Fc1ccc(-c2ncccn2)c(c1)C(=O)N[C@H]1CCC[C@@H]1Nc1ncc(cc1F)C(F)(F)F
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| InChI |
InChI=1S/C22H18F5N5O/c23-13-5-6-14(19-28-7-2-8-29-19)15(10-13)21(33)32-18-4-1-3-17(18)31-20-16(24)9-12(11-30-20)22(25,26)27/h2,5-11,17-18H,1,3-4H2,(H,30,31)(H,32,33)/t17-,18-/m0/s1
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| InChIKey |
LBSWXGJCSHWSJG-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