General Information of the Compound
| Compound ID |
CP0443734
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| Compound Name |
US10011588, Example 149
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| Structure |
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| Formula |
C22H23F3N6O2
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| Molecular Weight |
460.46
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| Canonical SMILES |
CCc1nc(cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-c1nc(C)no1)C(F)(F)F
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| InChI |
InChI=1S/C22H23F3N6O2/c1-3-15-19(26-11-18(28-15)22(23,24)25)29-16-9-6-10-17(16)30-20(32)13-7-4-5-8-14(13)21-27-12(2)31-33-21/h4-5,7-8,11,16-17H,3,6,9-10H2,1-2H3,(H,26,29)(H,30,32)/t16-,17-/m0/s1
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| InChIKey |
WDOSOPAABKRJHF-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