ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200
CHEMBL1200
Compound Name BENOXINATE
ChEMBL Synonyms BENOXINATE HYDROCHLORIDE | OXYBUPROCAINE | Benoxinate | OXYBUPROCAINE HYDROCHLORIDE | OXIBUPROCAINE CHLORIDE
Max Phase 4 (Approved)
Trade Names BENOXINATE HYDROCHLORIDE
Molecular Formula C17H28N2O3

Additional synonyms for CHEMBL1200 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC
Standard InChI InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20 ...
Download InChI
Standard InChI Key CMHHMUWAYWTMGS-UHFFFAOYSA-N

Sources

  • British National Formulary
  • 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


CHEMBL1200

Molecule Features

CHEMBL1200 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule 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 PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PruritusD011537HP:0000989Pruritus4ATC

Clinical Data

ClinicalTrials.gov BENOXINATE
The Cochrane Collaboration BENOXINATE

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 CHEMBL1200. 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
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.993
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.986
CHEMBL1875 Serotonin 4 (5-HT4) receptor Homo sapiens 0.214

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1821 Muscarinic acetylcholine receptor M4 Homo sapiens 0.998
CHEMBL5017 Serotonin 4 (5-HT4) receptor Cavia porcellus 0.960
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.270

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
308.4 308.21 2.95 10 64.79 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.16 4.5 2.71 1 22 0.41

Structural Alerts

There are 6 structural alerts for CHEMBL1200. To view alerts please click here.

Compound Cross References

ATC S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01H - LOCAL ANESTHETICS
S01HA - Local anesthetics
S01HA02 - oxybuprocaine

D - DERMATOLOGICALS
D04 - ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
D04A - ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
D04AB - Anesthetics for topical use
D04AB03 - oxybuprocaine

ChemSpider ChemSpider:CMHHMUWAYWTMGS-UHFFFAOYSA-N
DailyMed benoxinate hydrochloride
PubChem SID: 11112575 SID: 56320722
Wikipedia Oxybuprocaine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200



ACToR 99-43-4
ChEBI 309594
DrugBank DB00892
DrugCentral 3016
eMolecules 1988308
EPA CompTox Dashboard DTXSID7048530
FDA SRS AXQ0JYM303
Guide to Pharmacology 7123
Human Metabolome Database HMDB0015029
IBM Patent System 22A8FDE5EFB1851C09DABCE88BADC987
LINCS LSM-2069
Mcule MCULE-5566120451
MolPort MolPort-006-167-653
Nikkaji J4.969G
PharmGKB PA164764617
PubChem 4633
PubChem: Thomson Pharma 14874159
SureChEMBL SCHEMBL25087
ZINC ZINC000002019492

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