General Information of the Compound
| Compound ID |
CP0443732
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| Compound Name |
US10011588, Example 142
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| Structure |
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| Formula |
C21H21F3N8O
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| Molecular Weight |
458.448
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| Canonical SMILES |
FC(F)(F)c1cnc(N[C@H]2CCC[C@@H]2NC(=O)c2ncccc2-n2nccn2)c(n1)C1CC1
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| InChI |
InChI=1S/C21H21F3N8O/c22-21(23,24)16-11-26-19(17(31-16)12-6-7-12)29-13-3-1-4-14(13)30-20(33)18-15(5-2-8-25-18)32-27-9-10-28-32/h2,5,8-14H,1,3-4,6-7H2,(H,26,29)(H,30,33)/t13-,14-/m0/s1
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| InChIKey |
IIORDWZBRQCNIN-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