ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL53366
CHEMBL53366
Compound Name IMIDAFENACIN
ChEMBL Synonyms IMIDAFENACIN | KRP-197
Max Phase 3
Trade Names
Molecular Formula C20H21N3O

Additional synonyms for CHEMBL53366 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nccn1CCC(C(=O)N)(c2ccccc2)c3ccccc3
Standard InChI InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17 ...
Download InChI
Standard InChI Key SQKXYSGRELMAAU-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL53366

Molecule Features

CHEMBL53366 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Urinary Bladder, OveractiveD053201EFO:1000781overactive bladder3ClinicalTrials

Clinical Data

ClinicalTrials.gov IMIDAFENACIN
The Cochrane Collaboration IMIDAFENACIN

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 CHEMBL53366. 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 0.350

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.250

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
319.4 319.1685 3.05 6 60.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.61 2.15 1.74 3 24 0.76

Structural Alerts

There are 1 structural alerts for CHEMBL53366. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SQKXYSGRELMAAU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL53366



ACToR 170105-16-5
ChEBI 134720
ChemicalBook CB11485032
DrugBank DB09262
DrugCentral 4902
FDA SRS XJR8Y07LJO
IBM Patent System 0AF2540C40CFAB76954CB267D6FCF82F
MolPort MolPort-005-942-451
Nikkaji J1.195.655F
PubChem 6433090
PubChem: Thomson Pharma 14850459
SureChEMBL SCHEMBL929680
ZINC ZINC000000007368

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