General Information of the Compound
| Compound ID |
CP0538982
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| Compound Name |
US10011588, Example 13
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| Structure |
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| Formula |
C22H20F3N5O
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| Molecular Weight |
427.43
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| Canonical SMILES |
FC(F)(F)c1ccc(N[C@H]2CCC[C@@H]2NC(=O)c2ccccc2-c2ncccn2)nc1
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| InChI |
InChI=1S/C22H20F3N5O/c23-22(24,25)14-9-10-19(28-13-14)29-17-7-3-8-18(17)30-21(31)16-6-2-1-5-15(16)20-26-11-4-12-27-20/h1-2,4-6,9-13,17-18H,3,7-8H2,(H,28,29)(H,30,31)/t17-,18-/m0/s1
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| InChIKey |
YJFUIESOIKYXRM-ROUUACIJSA-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