General Information of the Compound
| Compound ID |
CP0523882
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| Compound Name |
US10011588, Example 109
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| Structure |
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| Formula |
C22H22F3N7O
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| Molecular Weight |
457.46
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| Canonical SMILES |
FC(F)(F)c1cnc(N[C@H]2CCC[C@@H]2NC(=O)c2ccccc2-n2nccn2)c(n1)C1CC1
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| InChI |
InChI=1S/C22H22F3N7O/c23-22(24,25)18-12-26-20(19(31-18)13-8-9-13)29-15-5-3-6-16(15)30-21(33)14-4-1-2-7-17(14)32-27-10-11-28-32/h1-2,4,7,10-13,15-16H,3,5-6,8-9H2,(H,26,29)(H,30,33)/t15-,16-/m0/s1
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| InChIKey |
PGLAFVSBBJDKSH-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