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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1888176
CHEMBL1888176
Compound Name TROSPIUM
ChEMBL Synonyms SANCTURA | IP631 | REGURIN | SPASMO-LYT | URAPLEX | SANCTURA XR | Trospium Chloride | REGURIN XL | FLOTROS | TROSPIUM
Max Phase 4 (Approved)
Trade Names SANCTURA | REGURIN | SPASMO-LYT | SANCTURA XR | URAPLEX | TROSPIUM CHLORIDE | FLOTROS | REGURIN XL
Molecular Formula C25H30NO3+

Additional synonyms for CHEMBL1888176 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]23CCCC3)(c4ccccc4)c5cc ...
Download SMILES
Standard InChI InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6 ...
Download InChI
Standard InChI Key OYYDSUSKLWTMMQ-JKHIJQBDSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1888176

Molecule Features

CHEMBL1888176 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscarinic acetylcholine receptor M2 antagonist Muscarinic acetylcholine receptor M2 PubMed PubMed
Muscarinic acetylcholine receptor M3 antagonist Muscarinic acetylcholine receptor M3 PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Pulmonary Disease, Chronic ObstructiveD029424EFO:0000341chronic obstructive pulmonary disease1ClinicalTrials
SchizophreniaD012559EFO:0000692schizophrenia1ClinicalTrials
Urinary Bladder, OveractiveD053201EFO:1000781overactive bladder4ClinicalTrials
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed
DailyMed

Clinical Data

ClinicalTrials.gov TROSPIUM
The Cochrane Collaboration TROSPIUM

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1888176. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.999
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.956
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.949



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.999
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.710
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.618

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
392.5 392.222 3.77 4 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.23 - -1.44 -1.44 2 29 0.64

Structural Alerts

There are 4 structural alerts for CHEMBL1888176. To view alerts please click here.

Compound Cross References

ATC G - GENITO URINARY SYSTEM AND SEX HORMONES
G04 - UROLOGICALS
G04B - UROLOGICALS
G04BD - Drugs for urinary frequency and incontinence
G04BD09 - trospium

ChemSpider ChemSpider:OYYDSUSKLWTMMQ-JKHIJQBDSA-N
DailyMed trospium chloride
PubChem SID: 50112692

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1888176



ACToR 47608-32-2
ChEBI 32270
DrugBank DB00209
DrugCentral 2776
EPA CompTox Dashboard DTXSID6048337
FDA SRS T4Y8ORK057
IBM Patent System 29F7CB1EA79F352A4364CD675812B54C
MolPort MolPort-046-033-481
Nikkaji J247.002K
SureChEMBL SCHEMBL2447242
ZINC ZINC000100016084

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/OYYDSUSKLWTMMQ-JKHIJQBDSA-N spacer
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