General Information of the Compound
| Compound ID |
CP0573859
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| Compound Name |
US10011588, Example 56
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| Structure |
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| Formula |
C19H16F5N7O
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| Molecular Weight |
453.375
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| Canonical SMILES |
Fc1ccc(c(C(=O)N[C@H]2CCC[C@@H]2Nc2cnc(cn2)C(F)(F)F)c1F)-n1nccn1
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| InChI |
InChI=1S/C19H16F5N7O/c20-10-4-5-13(31-27-6-7-28-31)16(17(10)21)18(32)30-12-3-1-2-11(12)29-15-9-25-14(8-26-15)19(22,23)24/h4-9,11-12H,1-3H2,(H,26,29)(H,30,32)/t11-,12-/m0/s1
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| InChIKey |
YKYSEUFMSFPOET-RYUDHWBXSA-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