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).
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
SMILES / InChI / InChIKey
Click here for help
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
InChI Key OZLPUNFFCJDMJD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes
IUPAC Name Click here for help
2-[2,6-bis(2-triethylazaniumylethoxy)phenoxy]ethyl-triethylazanium
International Nonproprietary Names Click here for help
INN number INN
1928 gallamine triethiodide
Synonyms Click here for help
Flaxedil®
Database Links Click here for help
BindingDB Ligand 50149891
CAS Registry No. 65-29-2
ChEBI CHEBI:503442
ChEMBL Ligand CHEMBL360055
DrugBank Ligand DB00483
DrugCentral Ligand 1273
GtoPdb PubChem SID 135650296
PubChem CID 3450
RCSB PDB Ligand GMN
Search Google for chemical match using the InChIKey OZLPUNFFCJDMJD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OZLPUNFFCJDMJD
Search PubMed clinical trials gallamine triethiodide
Search PubMed titles gallamine triethiodide
Search PubMed titles/abstracts gallamine triethiodide
Search UniChem for chemical match using the InChIKey OZLPUNFFCJDMJD-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone OZLPUNFFCJDMJD
Wikipedia Gallamine_triethiodide