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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1197
CHEMBL1197
Compound Name HEXYLCAINE
ChEMBL Synonyms HEXYLCAINE | CYCLAINE | HEXYLCAINE HYDROCHLORIDE | Cyclaine
Max Phase 4 (Approved)
Trade Names CYCLAINE
Molecular Formula C16H23NO2

Additional synonyms for CHEMBL1197 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(CNC1CCCCC1)OC(=O)c2ccccc2
Standard InChI InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14 ...
Download InChI
Standard InChI Key DKLKMKYDWHYZTD-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1197

Molecule Features

CHEMBL1197 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sodium channel alpha subunit blocker Sodium channel alpha subunit ISBN PubMed

Clinical Data

ClinicalTrials.gov HEXYLCAINE
The Cochrane Collaboration HEXYLCAINE

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 CHEMBL1197. 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
CHEMBL268 Cathepsin K Homo sapiens 0.927
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.921
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.850
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.845
CHEMBL3837 Cathepsin L Homo sapiens 0.812
CHEMBL2954 Cathepsin S Homo sapiens 0.719



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL268 Cathepsin K Homo sapiens 0.940
CHEMBL2954 Cathepsin S Homo sapiens 0.882
CHEMBL3837 Cathepsin L Homo sapiens 0.839
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.808
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.649
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.445

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
261.4 261.1729 3.52 6 38.33 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.02 3.65 2.03 1 19 0.8

Structural Alerts

There are 2 structural alerts for CHEMBL1197. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DKLKMKYDWHYZTD-UHFFFAOYSA-N
Wikipedia Hexylcaine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1197



ACToR 532-77-4
ChEBI 34791
DrugBank DB00473
DrugCentral 1373
EPA CompTox Dashboard DTXSID1047863
Guide to Pharmacology 7196
Human Metabolome Database HMDB0014616
IBM Patent System F79AAF654629F095A04207E59C7C1687
KEGG Ligand C14172
LINCS LSM-1954
Nikkaji J38.383J
PharmGKB PA164746489
PubChem 10770
PubChem: Thomson Pharma 15020876
SureChEMBL SCHEMBL34238

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