General Information of the Compound
| Compound ID |
CP0562473
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| Compound Name |
US10011588, Example 150
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| Structure |
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| Formula |
C22H22F3N7O
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| Molecular Weight |
457.46
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| Canonical SMILES |
CCc1nc(cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ncccc1-c1ncccn1)C(F)(F)F
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| InChI |
InChI=1S/C22H22F3N7O/c1-2-14-20(29-12-17(30-14)22(23,24)25)31-15-7-3-8-16(15)32-21(33)18-13(6-4-9-26-18)19-27-10-5-11-28-19/h4-6,9-12,15-16H,2-3,7-8H2,1H3,(H,29,31)(H,32,33)/t15-,16-/m0/s1
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| InChIKey |
PKYIXHHHPKEYMH-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