General Information of the Compound
| Compound ID |
CP0529219
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| Compound Name |
US10011588, Example 53
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| Structure |
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| Formula |
C19H17F4N7O
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| Molecular Weight |
435.385
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| Canonical SMILES |
Fc1cccc(C(=O)N[C@H]2CCC[C@@H]2Nc2cnc(cn2)C(F)(F)F)c1-n1nccn1
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| InChI |
InChI=1S/C19H17F4N7O/c20-12-4-1-3-11(17(12)30-26-7-8-27-30)18(31)29-14-6-2-5-13(14)28-16-10-24-15(9-25-16)19(21,22)23/h1,3-4,7-10,13-14H,2,5-6H2,(H,25,28)(H,29,31)/t13-,14-/m0/s1
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| InChIKey |
PLHYYQNLROIKDL-KBPBESRZSA-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