General Information of the Compound
| Compound ID |
CP0093024
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| Compound Name |
6-(4-(4-(isochroman-8-yl)piperazin-1-yl)butoxy)isoindolin-1-one
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| Structure |
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| Formula |
C25H31N3O3
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| Molecular Weight |
421.541
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| Canonical SMILES |
O=C1NCc2ccc(OCCCCN3CCN(CC3)c3cccc4CCOCc34)cc12
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| InChI |
InChI=1S/C25H31N3O3/c29-25-22-16-21(7-6-20(22)17-26-25)31-14-2-1-9-27-10-12-28(13-11-27)24-5-3-4-19-8-15-30-18-23(19)24/h3-7,16H,1-2,8-15,17-18H2,(H,26,29)
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| InChIKey |
JTHIHYSTZWMMQN-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: PT01005, D(2) dopamine receptor