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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1697846
CHEMBL1697846
Compound Name OXITROPIUM BROMIDE
ChEMBL Synonyms OXIVENT | OXITROPIUM BROMIDE
Max Phase 4 (Approved)
Trade Names OXIVENT
Molecular Formula C19H26BrNO4

Additional synonyms for CHEMBL1697846 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].CC[N+]1(C)[C@H]2C[C@H](C[C@H]1[C@H]3O[C@@H]23)OC(=O)[C ...
Download SMILES
Standard InChI InChI=1S/C19H26NO4.BrH/c1-3-20(2)15-9-13(10-16(20)18-17(15)2 ...
Download InChI
Standard InChI Key LCELQERNWLBPSY-JCVZXPHJSA-M

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1697846

Molecule Features

CHEMBL1697846 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Lung Diseases, ObstructiveD008173HP:0006536obstructive lung disease4ATC

Clinical Data

ClinicalTrials.gov OXITROPIUM BROMIDE
The Cochrane Collaboration OXITROPIUM BROMIDE

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 CHEMBL1697846. 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
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL1293237 Bloom syndrome protein Homo sapiens 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.988
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.920



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 0.987
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.905
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.837
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.607
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.354
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.229

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
332.4 332.1856 1.45 5 59.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -2.5 -2.5 1 24 0.5

Structural Alerts

There are 9 structural alerts for CHEMBL1697846. To view alerts please click here.

Compound Cross References

ATC R - RESPIRATORY SYSTEM
R03 - DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES
R03B - OTHER DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES, INHALANTS
R03BB - Anticholinergics
R03BB02 - oxitropium bromide

ChemSpider ChemSpider:LCELQERNWLBPSY-JCVZXPHJSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1697846



eMolecules 30512913

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LCELQERNWLBPSY-JCVZXPHJSA-M spacer
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