General Information of the Compound
| Compound ID |
CP0523301
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| Compound Name |
US10011588, Example 90
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| Structure |
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| Formula |
C18H17F6N5O2
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| Molecular Weight |
449.355
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| Canonical SMILES |
C[C@@]1(CCC[C@@H]1NC(=O)c1ncccc1OC(F)(F)F)Nc1cnc(cn1)C(F)(F)F
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| InChI |
InChI=1S/C18H17F6N5O2/c1-16(29-13-9-26-12(8-27-13)17(19,20)21)6-2-5-11(16)28-15(30)14-10(4-3-7-25-14)31-18(22,23)24/h3-4,7-9,11H,2,5-6H2,1H3,(H,27,29)(H,28,30)/t11-,16-/m0/s1
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| InChIKey |
SJAGXZSCDINIMC-ZBEGNZNMSA-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