albitiazolium   Click here for help

GtoPdb Ligand ID: 10407

Synonyms: SAR97276 | SAR97276A | T3
Antimalarial Ligand
Compound class: Synthetic organic
Comment: Albitiazolium was the clinical lead from the bisthiazolium series, a novel class of choline analogue with potent antimalarial activity [2-3].
We display the structure of the parent compound, with PubChem and ChEMBL links provided in the table below. However, the INN-assigned compound is in complex with bromide (represented in PubChem CID 11377022) and this compound is used in the experimental data listed under the 'biological activity' tab.

The Malaria tab on this ligand page provides additional curator comments of relevance to the Guide to MALARIA PHARMACOLOGY.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 17
Topological polar surface area 104.7
Molecular weight 454.27
XLogP 6.8
No. Lipinski's rules broken 2
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Canonical SMILES OCCc1sc[n+](c1C)CCCCCCCCCCCC[n+]1csc(c1C)CCO
Isomeric SMILES OCCc1sc[n+](c1C)CCCCCCCCCCCC[n+]1csc(c1C)CCO
InChI InChI=1S/C24H42N2O2S2/c1-21-23(13-17-27)29-19-25(21)15-11-9-7-5-3-4-6-8-10-12-16-26-20-30-24(14-18-28)22(26)2/h19-20,27-28H,3-18H2,1-2H3/q+2
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups Antimalarial ligands
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9162 albitiazolium bromide
Synonyms Click here for help
SAR97276 | SAR97276A | T3
Database Links Click here for help
CAS Registry No. 321915-72-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1183040
GtoPdb PubChem SID 385612169
PubChem CID 11377023
Search Google for chemical match using the InChIKey UZPXHZIQHWKNPF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UZPXHZIQHWKNPF
Search PubMed clinical trials albitiazolium bromide
Search PubMed titles albitiazolium bromide
Search PubMed titles/abstracts albitiazolium bromide
UniChem Compound Search for chemical match using the InChIKey UZPXHZIQHWKNPF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UZPXHZIQHWKNPF-UHFFFAOYSA-N