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furazolium   Click here for help

GtoPdb Ligand ID: 10814

Synonyms: Novofur [2]
Compound class: Synthetic organic
Comment: We show the structure of the parent molecule here. The INN represents the chloride salt form (NF-963, CAS number 5118-17-2) [1]. Furazolium is a nitrofuran-derivative with antibacterial activity against Gram +ve and Gram -ve pathogens [3]. It was developed by Eaton Laboratories in the late 1960s and was tested against skin infections, but never reached clinical approval.
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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Click here for structure editor
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 1
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 101.81
Molecular weight 237.02
XLogP 1.86
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 [O-][N+](=O)c1ccc(o1)c1csc2=NCCn12
Isomeric SMILES [O-][N+](=O)c1ccc(o1)c1csc2=NCCn12
InChI InChI=1S/C9H7N3O3S/c13-12(14)8-2-1-7(15-8)6-5-16-9-10-3-4-11(6)9/h1-2,5H,3-4H2
InChI Key QWNNGDMXFGRSPJ-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
IUPAC Name Click here for help
3-(5-nitrofuran-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
International Nonproprietary Names Click here for help
INN number INN
1918 furazolium chloride
Synonyms Click here for help
Novofur [2]
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Furazolium Chloride/ NF-963
Other databases
ChEMBL Ligand CHEMBL2110940
GtoPdb PubChem SID 405560255
PubChem CID 68631
Search Google for chemical match using the InChIKey QWNNGDMXFGRSPJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QWNNGDMXFGRSPJ
Search PubMed clinical trials furazolium chloride
Search PubMed titles furazolium chloride
Search PubMed titles/abstracts furazolium chloride
UniChem Compound Search for chemical match using the InChIKey QWNNGDMXFGRSPJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QWNNGDMXFGRSPJ-UHFFFAOYSA-N