sulfamethoxypyridazine   Click here for help

GtoPdb Ligand ID: 12686

Synonyms: Kynex® | sulphamethoxypyridazine
Approved drug
sulfamethoxypyridazine is an approved drug
Compound class: Synthetic organic
Comment: Sulfamethoxypyridazine is a sulfonamide antibacterial compound [4].

sulfamethoxypyridazine 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 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 114.52
Molecular weight 280.3
XLogP 0.56
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 COC1=CC=C(N=N1)NS(=O)(=O)C2=CC=C(C=C2)N
Isomeric SMILES COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N
InChI InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
InChI Key VLYWMPOKSSWJAL-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
4-amino-N-(6-methoxypyridazin-3-yl)benzenesulfonamide
International Nonproprietary Names Click here for help
INN number INN
780 sulfamethoxypyridazine
Synonyms Click here for help
Kynex® | sulphamethoxypyridazine
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Sulfamethoxypyridazine
Other databases
CAS Registry No. 80-35-3 (source: Scifinder)
ChEBI CHEBI:102516
ChEMBL Ligand CHEMBL268869
DrugBank Ligand DB13773
DrugCentral Ligand 2515
GtoPdb PubChem SID 483123234
PubChem CID 5330
Search Google for chemical match using the InChIKey VLYWMPOKSSWJAL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VLYWMPOKSSWJAL
Search PubMed clinical trials sulfamethoxypyridazine
Search PubMed titles sulfamethoxypyridazine
Search PubMed titles/abstracts sulfamethoxypyridazine
UniChem Compound Search for chemical match using the InChIKey VLYWMPOKSSWJAL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VLYWMPOKSSWJAL-UHFFFAOYSA-N

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MedChemExpress
Sulfamethoxypyridazine (links to external site)
Cat. No. HY-B1387
Sulfamethoxypyridazine (Standard) (links to external site)
Cat. No. HY-B1387R