General Information of the Compound
| Compound ID |
CP0529218
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| Compound Name |
US10011588, Example 48
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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 |
Cc1ccc(c(c1)C(=O)N[C@H]1CCC[C@@H]1Nc1cnc(cn1)C(F)(F)F)-n1cccn1
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| InChI |
InChI=1S/C21H21F3N6O/c1-13-6-7-17(30-9-3-8-27-30)14(10-13)20(31)29-16-5-2-4-15(16)28-19-12-25-18(11-26-19)21(22,23)24/h3,6-12,15-16H,2,4-5H2,1H3,(H,26,28)(H,29,31)/t15-,16-/m0/s1
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| InChIKey |
SSZNDFDJIFSTJO-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