General Information of the Compound
| Compound ID |
CP0423977
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| Compound Name |
US10011588, Example 95
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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 |
CC1(CCCC1NC(=O)c1ccccc1-n1nccn1)Nc1ccc(cn1)C(F)(F)F
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| InChI |
InChI=1S/C21H21F3N6O/c1-20(29-18-9-8-14(13-25-18)21(22,23)24)10-4-7-17(20)28-19(31)15-5-2-3-6-16(15)30-26-11-12-27-30/h2-3,5-6,8-9,11-13,17H,4,7,10H2,1H3,(H,25,29)(H,28,31)
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| InChIKey |
BBHURGNHPCELRC-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