General Information of the Compound
| Compound ID |
CP0543529
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| Compound Name |
US9029364, 7
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| Structure |
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| Formula |
C21H20F3N5O2S
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| Molecular Weight |
463.485
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| Canonical SMILES |
C[C@@H]1CS[C@@H](COc2ccc(cn2)C(F)(F)F)CN1C(=O)c1ccccc1-n1nccn1
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| InChI |
InChI=1S/C21H20F3N5O2S/c1-14-13-32-16(12-31-19-7-6-15(10-25-19)21(22,23)24)11-28(14)20(30)17-4-2-3-5-18(17)29-26-8-9-27-29/h2-10,14,16H,11-13H2,1H3/t14-,16-/m1/s1
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| InChIKey |
BNYGTIRYWBTFQO-GDBMZVCRSA-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