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ibafloxacin   Click here for help

GtoPdb Ligand ID: 10819

Synonyms: R-835 | R835 | S-25930 | S25930
Compound class: Synthetic organic
Comment: Ibafloxacin is a quinolone antibacterial with activity against Gram -ve and Gram +ve pathogens [1]. It was not progressed to clinical evaluation in humans.
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 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 59.3
Molecular weight 275.1
XLogP 4.45
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 OC(=O)c1cn2C(C)CCc3c2c(c1=O)cc(c3C)F
Isomeric SMILES OC(=O)c1cn2C(C)CCc3c2c(c1=O)cc(c3C)F
InChI InChI=1S/C15H14FNO3/c1-7-3-4-9-8(2)12(16)5-10-13(9)17(7)6-11(14(10)18)15(19)20/h5-7H,3-4H2,1-2H3,(H,19,20)
InChI Key DXKRGNXUIRKXNR-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
6398 ibafloxacin
Synonyms Click here for help
R-835 | R835 | S-25930 | S25930
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Ibafloxacin
Other databases
CAS Registry No. 91618-36-9 (source: WHO INN record)
ChEMBL Ligand CHEMBL170052
GtoPdb PubChem SID 405560260
PubChem CID 71186
Search Google for chemical match using the InChIKey DXKRGNXUIRKXNR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DXKRGNXUIRKXNR
Search PubMed clinical trials ibafloxacin
Search PubMed titles ibafloxacin
Search PubMed titles/abstracts ibafloxacin
UniChem Compound Search for chemical match using the InChIKey DXKRGNXUIRKXNR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DXKRGNXUIRKXNR-UHFFFAOYSA-N