oxybuprocaine   Click here for help

GtoPdb Ligand ID: 7123

Synonyms: benoxinate hydrochloride | Minims Oxybuprocaine® | Novesin
Approved drug
oxybuprocaine is an approved drug
Compound class: Synthetic organic
Comment: Oxybuprocaine is an ester-type local anaesthetic, useful in ophthalmology and otolaryngology procedures.

oxybuprocaine is commercially available from our sponsors

2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 64.79
Molecular weight 308.21
XLogP 3.1
No. Lipinski's rules broken 1

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC
Isomeric SMILES CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC
InChI InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
InChI Key CMHHMUWAYWTMGS-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes.
IUPAC Name Click here for help
2-(diethylamino)ethyl 4-amino-3-butoxybenzoate
International Nonproprietary Names Click here for help
INN number INN
275 oxybuprocaine
Synonyms Click here for help
benoxinate hydrochloride | Minims Oxybuprocaine® | Novesin
Database Links Click here for help
CAS Registry No. 99-43-4
ChEMBL Ligand CHEMBL1200
DrugBank Ligand DB00892
DrugCentral Ligand 3016
GtoPdb PubChem SID 178103700
PubChem CID 4633
Search Google for chemical match using the InChIKey CMHHMUWAYWTMGS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CMHHMUWAYWTMGS
Search PubMed clinical trials oxybuprocaine
Search PubMed titles oxybuprocaine
Search PubMed titles/abstracts oxybuprocaine
UniChem Compound Search for chemical match using the InChIKey CMHHMUWAYWTMGS-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CMHHMUWAYWTMGS-UHFFFAOYSA-N
Wikipedia Oxybuprocaine

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MedChemExpress
Oxybuprocaine (links to external site)
Cat. No. HY-B1288A