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dyclonine   Click here for help

GtoPdb Ligand ID: 7173

Synonyms: dyclocaine
Approved drug PDB Ligand
dyclonine is an approved drug (FDA (date unknown))
Compound class: Synthetic organic
Comment: Dyclonine is a local anesthetic.
Marketed formulations contain dyclonine hydrochloride (PubChem CID 68304).
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 2
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 29.54
Molecular weight 289.2
XLogP 3.71
No. Lipinski's rules broken 0

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 CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1
Isomeric SMILES CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1
InChI InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3
InChI Key BZEWSEKUUPWQDQ-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. US FDA (0)
IUPAC Name Click here for help
1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one
International Nonproprietary Names Click here for help
INN number INN
640 dyclonine
Synonyms Click here for help
dyclocaine
Database Links Click here for help
CAS Registry No. 586-60-7
ChEMBL Ligand CHEMBL1201217
DrugBank Ligand DB00645
DrugCentral Ligand 974
GtoPdb PubChem SID 178103748
PubChem CID 3180
RCSB PDB Ligand N8R, N8R
Search Google for chemical match using the InChIKey BZEWSEKUUPWQDQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BZEWSEKUUPWQDQ
Search PubMed clinical trials dyclonine
Search PubMed titles dyclonine
Search PubMed titles/abstracts dyclonine
UniChem Compound Search for chemical match using the InChIKey BZEWSEKUUPWQDQ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BZEWSEKUUPWQDQ-UHFFFAOYSA-N
Wikipedia Dyclonine