General Information of the Compound
| Compound ID |
CP0514995
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| Compound Name |
US10011588, Example 156
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| Structure |
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| Formula |
C22H21F3N6O
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| Molecular Weight |
442.445
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| Canonical SMILES |
CC1(CCCC1NC(=O)c1ncccc1-c1ncccn1)Nc1ccc(cn1)C(F)(F)F
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| InChI |
InChI=1S/C22H21F3N6O/c1-21(31-17-8-7-14(13-29-17)22(23,24)25)9-2-6-16(21)30-20(32)18-15(5-3-10-26-18)19-27-11-4-12-28-19/h3-5,7-8,10-13,16H,2,6,9H2,1H3,(H,29,31)(H,30,32)
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| InChIKey |
IMHKGWNNBCVUBB-UHFFFAOYSA-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