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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200612
CHEMBL1200612
Compound Name DIBUCAINE HYDROCHLORIDE
ChEMBL Synonyms DIBUCAINE HYDROCHLORIDE | CINCAINE CHLORIDE | NUPERCAINAL | NUPERCAINE | HEAVY SOLUTION NUPERCAINE | CINCHOCAINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names HEAVY SOLUTION NUPERCAINE | NUPERCAINAL | NUPERCAINE
Molecular Formula C20H30ClN3O2

Additional synonyms for CHEMBL1200612 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
Standard InChI InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-1 ...
Download InChI
Standard InChI Key IVHBBMHQKZBJEU-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1200612

Molecule Features

CHEMBL1200612 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:Y Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Sodium channel protein type V alpha subunit blocker Sodium channel protein type V alpha subunit PubMed PubMed
Sodium channel protein type X alpha subunit blocker Sodium channel protein type X alpha subunit PubMed PubMed

Clinical Data

ClinicalTrials.gov DIBUCAINE HYDROCHLORIDE
The Cochrane Collaboration DIBUCAINE HYDROCHLORIDE

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 CHEMBL1200612. 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
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.999
CHEMBL220 Acetylcholinesterase Homo sapiens 0.996
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.257
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.237

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1914 Butyrylcholinesterase Homo sapiens 0.986
CHEMBL220 Acetylcholinesterase Homo sapiens 0.896
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.549
CHEMBL4768 Acetylcholinesterase Bos taurus 0.381
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.271
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.244

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
343.5 343.226 3.49 10 54.46 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.9 9.07 4.76 2.85 2 25 0.67

Structural Alerts

There are 2 structural alerts for CHEMBL1200612. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IVHBBMHQKZBJEU-UHFFFAOYSA-N
PubChem SID: 26747981 SID: 26747982 SID: 50107328 SID: 56422129 SID: 855998

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200612



ACToR 61-12-1
ChEBI 59735
ChemicalBook CB8358372
eMolecules 536687 28294853
FDA SRS Z97702A5DG
Mcule MCULE-2036117305
MolPort MolPort-003-666-160
PubChem 521951 657388 6078
PubChem: Thomson Pharma 14927057
Selleck dibucaine-cinchocaine-hcl
SureChEMBL SCHEMBL31303

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