General Information of the Compound
| Compound ID |
CP0389578
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| Compound Name |
benzyl 7-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
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| Structure |
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| Formula |
C26H33N3O4
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| Molecular Weight |
451.567
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| Canonical SMILES |
CCOC(=O)CCN1CCN(CC1)c1ccc2CCN(Cc2c1)C(=O)OCc1ccccc1
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| InChI |
InChI=1S/C26H33N3O4/c1-2-32-25(30)11-12-27-14-16-28(17-15-27)24-9-8-22-10-13-29(19-23(22)18-24)26(31)33-20-21-6-4-3-5-7-21/h3-9,18H,2,10-17,19-20H2,1H3
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| InChIKey |
HLXXHUQBOMNXCU-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: PT01202, 5-hydroxytryptamine receptor 1B
Protein ID: PT02507, 5-hydroxytryptamine receptor 1E
Protein ID: PT01513, 5-hydroxytryptamine receptor 5A
Protein ID: PT01206, Histamine H1 receptor
Protein ID: PT01357, Histamine H2 receptor
Protein ID: PT01516, Muscarinic acetylcholine receptor M5
Protein ID: PT04903, Sigma intracellular receptor 2
Protein ID: PT00884, Sodium-dependent dopamine transporter
Protein ID: PT01026, Sodium-dependent noradrenaline transporter