clinafloxacin   Click here for help

GtoPdb Ligand ID: 10793

Synonyms: AM 1091 | CI-960 | PD-127321
Compound class: Synthetic organic
Comment: Clinafloxacin is a fluoroquinalone antibacterial that inhibits bacterial DNA topoisomerase.

clinafloxacin 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 88.56
Molecular weight 365.09
XLogP 4.47
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 NC1CCN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1
Isomeric SMILES NC1CCN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)C1CC1
InChI InChI=1S/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)
InChI Key QGPKADBNRMWEQR-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
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
International Nonproprietary Names Click here for help
INN number INN
6961 clinafloxacin
Synonyms Click here for help
AM 1091 | CI-960 | PD-127321
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Clinafloxacin, AM 1091, CI-960
Other databases
CAS Registry No. 105956-97-6 (source: WHO INN record)
ChEMBL Ligand CHEMBL278255
DrugCentral Ligand 677
GtoPdb PubChem SID 405560234
PubChem CID 60063
Search Google for chemical match using the InChIKey QGPKADBNRMWEQR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QGPKADBNRMWEQR
Search PubMed clinical trials clinafloxacin
Search PubMed titles clinafloxacin
Search PubMed titles/abstracts clinafloxacin
UniChem Compound Search for chemical match using the InChIKey QGPKADBNRMWEQR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QGPKADBNRMWEQR-UHFFFAOYSA-N

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MedChemExpress
Clinafloxacin (links to external site)
Cat. No. HY-B0536