decynium 22   Click here for help

GtoPdb Ligand ID: 8482

Synonyms: 1,1'-diethyl-2,2'-cyanine | D-22 | decynium-22 | Dy22 | GNF-Pf-1919 | GNF-Pf-4440 | NSC-97374 | pseudoisocyanine
Compound class: Synthetic organic
Comment: Decynium 22 is a potent inhibitor of the plasma membrane monoamine transporter (PMAT aka NET4; SLC29A4) [4]. It is also reported to inhibit the organic action transporter OCT2 (SLC22A2) [2]. Strictly, decynium 22 refers to the iodide salt (PubChem CID 5484462), but we show the parent molecule in this ligand entry.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 8.81
Molecular weight 327.19
XLogP 8.64
No. Lipinski's rules broken 1
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Canonical SMILES CC[n+]1c(ccc2c1cccc2)C=c1ccc2c(n1CC)cccc2
Isomeric SMILES CC[n+]1c(ccc2c1cccc2)C=c1ccc2c(n1CC)cccc2
InChI InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1
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Molecular structure representations generated using Open Babel