General Information of the Compound
| Compound ID |
CP0478632
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| Compound Name |
US10011588, Example 38
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| Structure |
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| Formula |
C21H19F3N6O
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| Molecular Weight |
428.418
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| Canonical SMILES |
FC(F)(F)c1cnc(N[C@H]2CCC[C@@H]2NC(=O)c2ccccc2-c2ncccn2)cn1
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| InChI |
InChI=1S/C21H19F3N6O/c22-21(23,24)17-11-28-18(12-27-17)29-15-7-3-8-16(15)30-20(31)14-6-2-1-5-13(14)19-25-9-4-10-26-19/h1-2,4-6,9-12,15-16H,3,7-8H2,(H,28,29)(H,30,31)/t15-,16-/m0/s1
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| InChIKey |
HSJPCHKBCLHLIO-HOTGVXAUSA-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