General Information of the Compound
| Compound ID |
CP0456068
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| Compound Name |
4-[[3-bromo-5-(2-methoxyethoxy)phenyl]methyl]-1-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]piperidine
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| Structure |
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| Formula |
C25H31BrClNO4
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| Molecular Weight |
524.883
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| Canonical SMILES |
COCCOc1cc(Br)cc(CC2CCN(CCc3cc4OCCOc4cc3Cl)CC2)c1
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| InChI |
InChI=1S/C25H31BrClNO4/c1-29-8-9-30-22-14-19(13-21(26)16-22)12-18-2-5-28(6-3-18)7-4-20-15-24-25(17-23(20)27)32-11-10-31-24/h13-18H,2-12H2,1H3
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| InChIKey |
JPXOLXCDNZUCCQ-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: PT00871, Sodium-dependent serotonin transporter