ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1578
CHEMBL1578
Compound Name ANISOTROPINE METHYLBROMIDE
ChEMBL Synonyms OCTATROPONE BROMIDE | VALPIN 50 | OCTATROPINE METHYLBROMIDE | ANISOTROPINE METHYLBROMIDE | VALPIN
Max Phase 4 (Approved)
Trade Names ANISOTROPINE METHYLBROMIDE | VALPIN | VALPIN 50
Molecular Formula C17H32BrNO2

Additional synonyms for CHEMBL1578 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
Standard InChI InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-1 ...
Download InChI
Standard InChI Key QSFKGMJOKUZAJM-CNKDKAJDSA-M

Sources

  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1578

Molecule Features

CHEMBL1578 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:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Muscarinic acetylcholine receptor M1 antagonist Muscarinic acetylcholine receptor M1 PubMed PubMed
Muscarinic acetylcholine receptor M3 antagonist Muscarinic acetylcholine receptor M3 PubMed PubMed

Clinical Data

ClinicalTrials.gov ANISOTROPINE METHYLBROMIDE
The Cochrane Collaboration ANISOTROPINE METHYLBROMIDE

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 CHEMBL1578. 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
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.999
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.999
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.913
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.635
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 0.203



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.999
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.991
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.987
CHEMBL3272 Cathepsin L2 Homo sapiens 0.640
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.579
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 0.280

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
282.5 282.2428 3.52 6 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -1.09 -1.09 0 20 0.55

Structural Alerts

There are 3 structural alerts for CHEMBL1578. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QSFKGMJOKUZAJM-CNKDKAJDSA-M
PubChem SID: 144204422 SID: 144207024 SID: 56422429 SID: 855548

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1578



ACToR 80-50-2
eMolecules 30069657
EPA CompTox Dashboard DTXSID8022612
FDA SRS 62M960DHIL
KEGG Ligand C06830
SureChEMBL SCHEMBL250226

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