General Information of the Compound
| Compound ID |
CP0542116
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| Compound Name |
US9029364, 6
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| Structure |
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| Formula |
C21H20N6O2S
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| Molecular Weight |
420.498
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| Canonical SMILES |
C[C@@H]1CS[C@@H](COc2ccc(cn2)C#N)CN1C(=O)c1ccccc1-n1nccn1
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| InChI |
InChI=1S/C21H20N6O2S/c1-15-14-30-17(13-29-20-7-6-16(10-22)11-23-20)12-26(15)21(28)18-4-2-3-5-19(18)27-24-8-9-25-27/h2-9,11,15,17H,12-14H2,1H3/t15-,17-/m1/s1
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| InChIKey |
IFIYAXHNJYIDQA-NVXWUHKLSA-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