ozenoxacin   Click here for help

GtoPdb Ligand ID: 10841

Synonyms: Ozadub® | T-3912 | T3912 | Xepi®
Approved drug
ozenoxacin is an approved drug (FDA (2017))
Compound class: Synthetic organic
Comment: Ozenoxacin is a non-fluorinated quinolone antibacterial.
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 CDK toolkit. 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 4
Topological polar surface area 84.22
Molecular weight 363.16
XLogP 5.46
No. Lipinski's rules broken 1
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.

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Canonical SMILES CNc1ncc(cc1C)c1ccc2c(c1C)n(cc(c2=O)C(=O)O)C1CC1
Isomeric SMILES CNc1ncc(cc1C)c1ccc2c(c1C)n(cc(c2=O)C(=O)O)C1CC1
InChI InChI=1S/C21H21N3O3/c1-11-8-13(9-23-20(11)22-3)15-6-7-16-18(12(15)2)24(14-4-5-14)10-17(19(16)25)21(26)27/h6-10,14H,4-5H2,1-3H3,(H,22,23)(H,26,27)
InChI Key XPIJWUTXQAGSLK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2017))
IUPAC Name Click here for help
1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)pyridin-3-yl]-4-oxoquinoline-3-carboxylic acid
International Nonproprietary Names Click here for help
INN number INN
8788 ozenoxacin
Synonyms Click here for help
Ozadub® | T-3912 | T3912 | Xepi®
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Ozenoxacin
Other databases
CAS Registry No. 245765-41-7 (source: WHO INN record)
ChEMBL Ligand CHEMBL3990047
DrugBank Ligand DB12924
DrugCentral Ligand 5058
GtoPdb PubChem SID 405560282
PubChem CID 9863827
Search Google for chemical match using the InChIKey XPIJWUTXQAGSLK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XPIJWUTXQAGSLK
Search PubMed clinical trials ozenoxacin
Search PubMed titles ozenoxacin
Search PubMed titles/abstracts ozenoxacin
UniChem Compound Search for chemical match using the InChIKey XPIJWUTXQAGSLK-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XPIJWUTXQAGSLK-UHFFFAOYSA-N