General Information of the Compound
| Compound ID |
CP0436506
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| Compound Name |
US9546152, example 84
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| Structure |
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| Formula |
C21H24N4O3S
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| Molecular Weight |
412.515
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| Canonical SMILES |
COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(SC)n1
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| InChI |
InChI=1S/C21H24N4O3S/c1-13-5-6-16(28-19-14(2)15(11-22)9-10-23-19)12-25(13)21(26)17-7-8-18(27-3)24-20(17)29-4/h7-10,13,16H,5-6,12H2,1-4H3/t13-,16-/m1/s1
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| InChIKey |
YYMYXFQABPEWJD-CZUORRHYSA-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