trospium   Click here for help

GtoPdb Ligand ID: 7480

Synonyms: Flotros® | IP-631 | IP631 | Regurin® | Sanctura®
Approved drug
trospium is an approved drug (FDA (2004))
Compound class: Synthetic organic
Comment: The marketed product contains trospium chloride (PubChem CID 107979). Note that the INN record for trospium chloride represents a chiral molecule, the closest PubChem match being AC1NR4SW. Our representation and those contained in our links show the non-isomeric molecule.
Trospium is a peripherally restricted muscarinic receptor antagonist.
2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

✖
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 46.53
Molecular weight 392.22
XLogP 4.04
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

✖
Canonical SMILES O=C(C(c1ccccc1)(c1ccccc1)O)OC1CC2CCC(C1)[N+]12CCCC1
Isomeric SMILES O=C(C(c1ccccc1)(c1ccccc1)O)OC1CC2CCC(C1)[N+]12CCCC1
InChI InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1
InChI Key OYYDSUSKLWTMMQ-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2004))
Approved drug? Yes. FDA (2004)
IUPAC Name Click here for help
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl 2-hydroxy-2,2-di(phenyl)acetate
International Nonproprietary Names Click here for help
INN number INN
3001 trospium chloride
Synonyms Click here for help
Flotros® | IP-631 | IP631 | Regurin® | Sanctura®
Database Links Click here for help
ChEMBL Ligand CHEMBL1201344
DrugBank Ligand DB00209
GtoPdb PubChem SID 187051783
PubChem CID 5596
Search Google for chemical match using the InChIKey OYYDSUSKLWTMMQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone OYYDSUSKLWTMMQ
Search PubMed clinical trials trospium chloride
Search PubMed titles trospium chloride
Search PubMed titles/abstracts trospium chloride
UniChem Compound Search for chemical match using the InChIKey OYYDSUSKLWTMMQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey OYYDSUSKLWTMMQ-UHFFFAOYSA-N
Wikipedia Trospium chloride