General Information of the Compound
| Compound ID |
CP0450820
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| Compound Name |
US10011588, Example 85
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| Structure |
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| Formula |
C20H20F3N7O
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| Molecular Weight |
431.422
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| Canonical SMILES |
C[C@@]1(CCC[C@@H]1NC(=O)c1ncccc1-n1cccn1)Nc1cnc(cn1)C(F)(F)F
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| InChI |
InChI=1S/C20H20F3N7O/c1-19(29-16-12-25-15(11-26-16)20(21,22)23)7-2-6-14(19)28-18(31)17-13(5-3-8-24-17)30-10-4-9-27-30/h3-5,8-12,14H,2,6-7H2,1H3,(H,26,29)(H,28,31)/t14-,19-/m0/s1
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| InChIKey |
CCAVTDDNMFBEQV-LIRRHRJNSA-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