General Information of the Compound
| Compound ID |
CP0111182
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| Compound Name |
benzyl 5-[4-(3-ethoxy-3-oxopropyl)piperazin-1-yl]-1,3-dihydroisoindole-2-carboxylate
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| Structure |
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| Formula |
C25H31N3O4
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| Molecular Weight |
437.54
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| Canonical SMILES |
CCOC(=O)CCN1CCN(CC1)c1ccc2CN(Cc2c1)C(=O)OCc1ccccc1
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| InChI |
InChI=1S/C25H31N3O4/c1-2-31-24(29)10-11-26-12-14-27(15-13-26)23-9-8-21-17-28(18-22(21)16-23)25(30)32-19-20-6-4-3-5-7-20/h3-9,16H,2,10-15,17-19H2,1H3
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| InChIKey |
VPVXEPWFTGBGGT-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: PT01206, Histamine H1 receptor
Protein ID: PT01357, Histamine H2 receptor
Protein ID: PT01194, Histamine H3 receptor
Protein ID: PT01310, Muscarinic acetylcholine receptor M1
Protein ID: PT04903, Sigma intracellular receptor 2
Protein ID: PT01026, Sodium-dependent noradrenaline transporter