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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1231
CHEMBL1231
Compound Name OXYBUTYNIN
ChEMBL Synonyms Ditropan xl | MJ 4309-1 | OXYBUTYNIN | MJ-4309-1 | 5058 | DITROPAN | Gelnique | Ditropan | ANTUROL | OXYTROL FOR WOMEN | OXYTROL | OXYBUTYNIN CHLORIDE | OXYBUTYNIN HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names Gelnique | OXYTROL FOR WOMEN | ANTUROL | DITROPAN | Oxybutynin chloride | OXYTROL | Ditropan xl
Molecular Formula C22H31NO3

Additional synonyms for CHEMBL1231 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2
Standard InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19 ...
Download InChI
Standard InChI Key XIQVNETUBQGFHX-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • British National Formulary
  • Curated Drug Metabolism Pathways
  • DrugMatrix
  • 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


CHEMBL1231

Molecule Features

CHEMBL1231 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:Y Black Box:N Availability Type:Over-The-Counter

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
HYPERHIDROSISD006945HP:0000975HYPERHIDROSIS3ClinicalTrials
NOCTURNAL ENURESISD053206HP:0010677ENURESIS NOCTURNA3ClinicalTrials
URINARY BLADDER, NEUROGENICD001750HP:0000011NEUROGENIC BLADDER3ClinicalTrials
RHINITIS, ALLERGIC, SEASONALD006255EFO:0003956SEASONAL ALLERGIC RHINITIS2ClinicalTrials
URINARY BLADDER, OVERACTIVED053201EFO:1000781OVERACTIVE BLADDER4ClinicalTrials
URINARY INCONTINENCED014549HP:0000020URINARY INCONTINENCE3ClinicalTrials

Clinical Data

ClinicalTrials.gov OXYBUTYNIN
The Cochrane Collaboration OXYBUTYNIN

Metabolites for CHEMBL1231

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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 CHEMBL1231. 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
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.898
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.560
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.391



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
CHEMBL320 Muscarinic acetylcholine receptor M3 Rattus norvegicus 1.000
CHEMBL309 Muscarinic acetylcholine receptor M2 Rattus norvegicus 1.000
CHEMBL5498 Muscarinic acetylcholine receptor M3 Cavia porcellus 1.000
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 1.000
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 1.000
CHEMBL2672 Muscarinic acetylcholine receptor M1 Bos taurus 1.000
CHEMBL276 Muscarinic acetylcholine receptor M1 Rattus norvegicus 1.000
CHEMBL2035 Muscarinic acetylcholine receptor M5 Homo sapiens 1.000
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.630

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
357.5 357.2304 4.65 10 49.77 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.95 8.24 5.05 4.15 1 26 0.49

Structural Alerts

There are 4 structural alerts for CHEMBL1231. 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
G04BD04 - oxybutynin

ChemSpider ChemSpider:XIQVNETUBQGFHX-UHFFFAOYSA-N
DailyMed oxybutynin oxybutynin chloride
PubChem SID: 174006905 SID: 50105262 SID: 90341037
Wikipedia Oxybutynin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1231



ACToR 5633-20-5
BindingDB 50165019
ChEBI 7856
DrugBank DB01062
DrugCentral 2028
eMolecules 902251
EPA CompTox Dashboard DTXSID0023406
Guide to Pharmacology 359
Human Metabolome Database HMDB15195
IBM Patent System 8373B2A8C72244E79B1ABE224AF81189
KEGG Ligand C07360
LINCS LSM-5111
Mcule MCULE-3407007074
Nikkaji J8.038A
PharmGKB PA164746030
PubChem 4634
PubChem: Thomson Pharma 14778874
Selleck Oxybutynin(Ditropan)
SureChEMBL SCHEMBL2992

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