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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2103773
CHEMBL2103773
Compound Name OTILONIUM BROMIDE
ChEMBL Synonyms OTILONIUM BROMIDE | SP63
Max Phase 3
Trade Names
Molecular Formula C29H43BrN2O4

Additional synonyms for CHEMBL2103773 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC
Standard InChI InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12- ...
Download InChI
Standard InChI Key VWZPIJGXYWHBOW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2103773

Molecule Features

CHEMBL2103773 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unknown

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 CHEMBL2103773. 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
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.605
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.552
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.473
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.409
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.273
CHEMBL253 Cannabinoid CB2 receptor Homo sapiens 0.266



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293316 Relaxin receptor 1 Homo sapiens 0.997
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.991
CHEMBL3724 Lysophosphatidic acid receptor Edg-4 Homo sapiens 0.757
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.431
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.400
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.365

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
483.7 483.3217 6.32 16 64.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.03 - 3.07 3.07 2 35 0.17

Structural Alerts

There are 8 structural alerts for CHEMBL2103773. To view alerts please click here.

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A03 - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03A - DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS
A03AB - Synthetic anticholinergics, quaternary ammonium compounds
A03AB06 - otilonium bromide

ChemSpider ChemSpider:VWZPIJGXYWHBOW-UHFFFAOYSA-N
PubChem SID: 144205612 SID: 170466098

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2103773



ACToR 26095-59-0
ChemicalBook CB6712880
eMolecules 1935293
EPA CompTox Dashboard DTXSID0046357
FDA SRS 21HN3N72PV
MolPort MolPort-003-849-678
PubChem 122360840 72092
PubChem: Thomson Pharma 14861886
Selleck otilonium-bromide
SureChEMBL SCHEMBL109554

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