General Information of the Compound
| Compound ID |
CP0470625
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| Compound Name |
(rac)-3-(3-(1-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)-1H-1,2,3-triazol-4-yl)propyl)-1-m-tolyl-2,3,4,5-tetrahydro-1Hbenzo[d]azepine-7,8-diol
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| Structure |
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| Formula |
C36H46N6O3
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| Molecular Weight |
610.803
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| Canonical SMILES |
COc1ccccc1N1CCN(CCCn2cc(CCCN3CCc4cc(O)c(O)cc4C(C3)c3cccc(C)c3)nn2)CC1
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| InChI |
InChI=1S/C36H46N6O3/c1-27-8-5-9-28(22-27)32-26-40(17-13-29-23-34(43)35(44)24-31(29)32)14-6-10-30-25-42(38-37-30)16-7-15-39-18-20-41(21-19-39)33-11-3-4-12-36(33)45-2/h3-5,8-9,11-12,22-25,32,43-44H,6-7,10,13-21,26H2,1-2H3
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| InChIKey |
PSLDCUMPPHBRTH-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