aclidinium   

GtoPdb Ligand ID: 7449

Synonyms: LAS W-330 | LAS-34273 | Tudorza Pressair®
aclidinium is an approved drug (FDA and EMA (2012))
Compound class: Synthetic organic
Comment: Note that the approved drug is the bromide salt (PubChem CID 11434515).
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 112.24
Molecular weight 484.16
XLogP 3.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(C(c1cccs1)(c1cccs1)O)OC1C[N+]2(CCCOc3ccccc3)CCC1CC2
Isomeric SMILES O=C(C(c1cccs1)(c1cccs1)O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2
InChI InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1
InChI Key ASMXXROZKSBQIH-VITNCHFBSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA and EMA (2012))
IUPAC Name
[(8R)-1-[3-(phenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-8-yl] 2-hydroxy-2,2-di(thiophen-2-yl)acetate
International Nonproprietary Names
INN number INN
8544 aclidinium bromide
Synonyms
LAS W-330 | LAS-34273 | Tudorza Pressair®
Database Links
CAS Registry No. 727649-81-2
ChEBI CHEBI:65346
ChEMBL Ligand CHEMBL1194325
DrugBank Ligand DB08897
DrugCentral Ligand 4484
GtoPdb PubChem SID 178104021
PubChem CID 11434515
Search Google for chemical match using the InChIKey ASMXXROZKSBQIH-VITNCHFBSA-N
Search Google for chemicals with the same backbone ASMXXROZKSBQIH
Search PubMed clinical trials aclidinium bromide
Search PubMed titles aclidinium bromide
Search PubMed titles/abstracts aclidinium bromide
Search UniChem for chemical match using the InChIKey ASMXXROZKSBQIH-VITNCHFBSA-N
Search UniChem for chemicals with the same backbone ASMXXROZKSBQIH
Wikipedia Aclidinium bromide