General Information of the Compound
| Compound ID |
CP0438222
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| Compound Name |
US10011588, Example 79
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| Structure |
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| Formula |
C22H21F3N6O
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| Molecular Weight |
442.445
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| Canonical SMILES |
Cc1nc(cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-c1ncccn1)C(F)(F)F
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| InChI |
InChI=1S/C22H21F3N6O/c1-13-19(28-12-18(29-13)22(23,24)25)30-16-8-4-9-17(16)31-21(32)15-7-3-2-6-14(15)20-26-10-5-11-27-20/h2-3,5-7,10-12,16-17H,4,8-9H2,1H3,(H,28,30)(H,31,32)/t16-,17-/m0/s1
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| InChIKey |
MDEPCIQZWCYPSS-IRXDYDNUSA-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