ridinilazole   Click here for help

GtoPdb Ligand ID: 10853

Synonyms: SMT-19969 | SMT19969
PDB Ligand
Compound class: Synthetic organic
Comment: Ridinilazole (SMT19969) is an oral small molecule antibacterial that was developed to treat Clostridioides difficile infection. It exhibited potent bactericidal activity against all strains of C. difficile tested in vitro, and in in vivo models [1-4,7].

ridinilazole 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 2
Rotatable bonds 3
Topological polar surface area 83.14
Molecular weight 388.14
XLogP 3.95
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 n1ccc(cc1)c1nc2c([nH]1)cc(cc2)c1ccc2c(c1)[nH]c(n2)c1ccncc1
Isomeric SMILES n1ccc(cc1)c1nc2c([nH]1)cc(cc2)c1ccc2c(c1)[nH]c(n2)c1ccncc1
InChI InChI=1S/C24H16N6/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30)
InChI Key UHQFBTAJFNVZIV-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
International Nonproprietary Names Click here for help
INN number INN
10075 ridinilazole
Synonyms Click here for help
SMT-19969 | SMT19969
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Ridinilazole
Other databases
BindingDB Ligand 50134759
CAS Registry No. 308362-25-6 (source: WHO INN record)
ChEMBL Ligand CHEMBL3753858
DrugBank Ligand DB15308
GtoPdb PubChem SID 405560294
PubChem CID 16659285
RCSB PDB Ligand IK7
Search Google for chemical match using the InChIKey UHQFBTAJFNVZIV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UHQFBTAJFNVZIV
Search PubMed clinical trials ridinilazole
Search PubMed titles ridinilazole
Search PubMed titles/abstracts ridinilazole
UniChem Compound Search for chemical match using the InChIKey UHQFBTAJFNVZIV-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UHQFBTAJFNVZIV-UHFFFAOYSA-N

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MedChemExpress
Ridinilazole (links to external site)
Cat. No. HY-16753