General Information of the Compound
| Compound ID |
CP0450792
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| Compound Name |
US10011588, Example 97
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| Structure |
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| Formula |
C20H18ClF3N6O
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| Molecular Weight |
450.852
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| Canonical SMILES |
FC(F)(F)c1ccc(N[C@H]2CCC[C@@H]2NC(=O)c2cc(Cl)ccc2-n2nccn2)nc1
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| InChI |
InChI=1S/C20H18ClF3N6O/c21-13-5-6-17(30-26-8-9-27-30)14(10-13)19(31)29-16-3-1-2-15(16)28-18-7-4-12(11-25-18)20(22,23)24/h4-11,15-16H,1-3H2,(H,25,28)(H,29,31)/t15-,16-/m0/s1
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| InChIKey |
OKKVUPBBNRBYFO-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