General Information of the Compound
| Compound ID |
CP0463146
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| Compound Name |
7,8-dimethoxy-N-(2,3,4-trifluorophenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine-1-carbothioamide
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| Structure |
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| Formula |
C21H21F3N2O2S
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| Molecular Weight |
422.472
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| Canonical SMILES |
COc1cc2CC3CCCN(C3c2cc1OC)C(=S)Nc1ccc(F)c(F)c1F
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| InChI |
InChI=1S/C21H21F3N2O2S/c1-27-16-9-12-8-11-4-3-7-26(20(11)13(12)10-17(16)28-2)21(29)25-15-6-5-14(22)18(23)19(15)24/h5-6,9-11,20H,3-4,7-8H2,1-2H3,(H,25,29)
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| InChIKey |
XLXJZBOXDPPJGG-UHFFFAOYSA-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: PT01843, Melatonin receptor type 1A
Protein ID: PT02174, Melatonin receptor type 1B