General Information of the Compound
| Compound ID |
CP0439320
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| Compound Name |
(rac)-3-(2-(1-(3-(4-(2-Methoxyphenyl)piperazin-1-yl)propyl)-1H-1,2,3-triazol-4-yl)ethyl)-1-m-tolyl-2,3,4,5-tetrahydro-1Hbenzo[d]azepine-7,8-diol
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| Structure |
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| Formula |
C34H42N6O3
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| Molecular Weight |
582.749
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| Canonical SMILES |
COc1ccccc1N1CCN(CCCn2cc(CN3CCc4cc(O)c(O)cc4C(C3)c3cccc(C)c3)nn2)CC1
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| InChI |
InChI=1S/C34H42N6O3/c1-25-7-5-8-26(19-25)30-24-38(14-11-27-20-32(41)33(42)21-29(27)30)22-28-23-40(36-35-28)13-6-12-37-15-17-39(18-16-37)31-9-3-4-10-34(31)43-2/h3-5,7-10,19-21,23,30,41-42H,6,11-18,22,24H2,1-2H3
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| InChIKey |
QKQZLLMKRBCXLQ-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