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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201232
CHEMBL1201232
Compound Name ISOPROPAMIDE
ChEMBL Synonyms DARBID | ISOPROPAMIDE | ISOPROPONUM IODIDE | ISOPROPAMIDE IODIDE
Max Phase 4 (Approved)
Trade Names DARBID
Molecular Formula C23H33N2O

Additional synonyms for CHEMBL1201232 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)[N+](C)(CCC(C(=O)N)(c1ccccc1)c2ccccc2)C(C)C
Standard InChI InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20- ...
Download InChI
Standard InChI Key JTPUMZTWMWIVPA-UHFFFAOYSA-O

Sources

  • 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


CHEMBL1201232

Molecule Features

CHEMBL1201232 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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 ISBN PubMed PubMed
Muscarinic acetylcholine receptor M3 antagonist Muscarinic acetylcholine receptor M3 ISBN PubMed PubMed

Clinical Data

ClinicalTrials.gov ISOPROPAMIDE
The Cochrane Collaboration ISOPROPAMIDE

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 CHEMBL1201232. 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
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 0.999
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.892
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.351
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.306
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 0.303
CHEMBL4305 Intermediate conductance calcium-activated potassium channel protein 4 Homo sapiens 0.215



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 0.998
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.686
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 0.247
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.246
CHEMBL4305 Intermediate conductance calcium-activated potassium channel protein 4 Homo sapiens 0.240

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
353.5 353.2593 2.79 8 43.09 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -2.82 -2.82 2 26 0.73

Structural Alerts

There are 3 structural alerts for CHEMBL1201232. 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
A03AB09 - isopropamide

ChemSpider ChemSpider:JTPUMZTWMWIVPA-UHFFFAOYSA-O
PubChem SID: 11112197 SID: 144203913 SID: 170465291
Wikipedia Isopropamide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201232



ACToR 7492-32-2 71-81-8 24353-18-2
BindingDB 82074
ChEBI 6043
DrugBank DB01625
DrugCentral 1500
eMolecules 1987293
EPA CompTox Dashboard DTXSID9023174
FDA SRS 8B9I31H724
Human Metabolome Database HMDB0015562
IBM Patent System 626099D03565DC0A942108350D0D8B95
KEGG Ligand C07055
LINCS LSM-6549
Mcule MCULE-1763411393
Nikkaji J8.948F
PharmGKB PA164781398
PubChem 3775
SureChEMBL SCHEMBL100256
ZINC ZINC000001530668

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