General Information of the Compound
| Compound ID |
CP0422561
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| Compound Name |
US10011588, Example 99
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| Structure |
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| Formula |
C20H17F5N6O
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| Molecular Weight |
452.387
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| Canonical SMILES |
Fc1cc(F)c(c(c1)C(=O)N[C@H]1CCC[C@@H]1Nc1ccc(cn1)C(F)(F)F)-n1nccn1
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| InChI |
InChI=1S/C20H17F5N6O/c21-12-8-13(18(14(22)9-12)31-27-6-7-28-31)19(32)30-16-3-1-2-15(16)29-17-5-4-11(10-26-17)20(23,24)25/h4-10,15-16H,1-3H2,(H,26,29)(H,30,32)/t15-,16-/m0/s1
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| InChIKey |
LDEKGKQHBLFVRS-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