General Information of the Compound
Compound ID |
CP0520768
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Compound Name |
6-[2-[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl]ethyl]-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
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Structure |
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Formula |
C25H32BrNO5S
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Molecular Weight |
538.504
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Canonical SMILES |
COCCOc1cc(CC2CCN(CCc3ccc4OCCS(=O)(=O)c4c3)CC2)ccc1Br
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InChI |
InChI=1S/C25H32BrNO5S/c1-30-12-13-31-24-17-21(2-4-22(24)26)16-20-7-10-27(11-8-20)9-6-19-3-5-23-25(18-19)33(28,29)15-14-32-23/h2-5,17-18,20H,6-16H2,1H3
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InChIKey |
KXAODPVPVSUBMT-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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ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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: PT00871, Sodium-dependent serotonin transporter