General Information of the Compound
| Compound ID |
CP0376635
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| Compound Name |
(rac)-3-(4-(1-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)-1H-1,2,3-triazol-4-yl)butyl)-1-m-tolyl-2,3,4,5-tetrahydro-1Hbenzo[d]azepine-7,8-diol
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| Structure |
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| Formula |
C37H48N6O3
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| Molecular Weight |
624.83
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| Canonical SMILES |
COc1ccccc1N1CCN(CCCn2cc(CCCCN3CCc4cc(O)c(O)cc4C(C3)c3cccc(C)c3)nn2)CC1
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| InChI |
InChI=1S/C37H48N6O3/c1-28-9-7-10-29(23-28)33-27-41(18-14-30-24-35(44)36(45)25-32(30)33)15-6-5-11-31-26-43(39-38-31)17-8-16-40-19-21-42(22-20-40)34-12-3-4-13-37(34)46-2/h3-4,7,9-10,12-13,23-26,33,44-45H,5-6,8,11,14-22,27H2,1-2H3
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| InChIKey |
JQGRSOUGXXQUQI-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT01195, D(1A) dopamine receptor
Protein ID: PT01005, D(2) dopamine receptor