General Information of the Compound
| Compound ID |
CP0426337
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| Compound Name |
US10011588, Example 108
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| Structure |
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| Formula |
C21H21F3N6O
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| Molecular Weight |
430.434
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| Canonical SMILES |
Cc1cc(cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1)C(F)(F)F
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| InChI |
InChI=1S/C21H21F3N6O/c1-13-11-14(21(22,23)24)12-25-19(13)28-16-6-4-7-17(16)29-20(31)15-5-2-3-8-18(15)30-26-9-10-27-30/h2-3,5,8-12,16-17H,4,6-7H2,1H3,(H,25,28)(H,29,31)/t16-,17-/m0/s1
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| InChIKey |
QXRFJCGDSCLSCD-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