gallamine   Click here for help

GtoPdb Ligand ID: 356

Synonyms: Flaxedil®
Approved drug PDB Ligand
gallamine is an approved drug
Compound class: Synthetic organic
Comment: The approved drug contains three iodine ions and is called gallamine triethiodide. This drug is known as a nondepolarizing neuromuscular blocking drug (NDMRD).
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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 21
Topological polar surface area 27.69
Molecular weight 510.46
XLogP 4.29
No. Lipinski's rules broken 1
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Canonical SMILES CC[N+](CCOc1c(OCC[N+](CC)(CC)CC)cccc1OCC[N+](CC)(CC)CC)(CC)CC
Isomeric SMILES CC[N+](CCOc1c(OCC[N+](CC)(CC)CC)cccc1OCC[N+](CC)(CC)CC)(CC)CC
InChI InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
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Molecular structure representations generated using Open Babel