marbofloxacin   Click here for help

GtoPdb Ligand ID: 13670

Compound class: Synthetic organic
Comment: Marbofloxacin is a fluoroquinolone antibacterial compound, with broad-spectrum activity against both Gram-positive and Gram-negative bacteria [1]. It was developed for use in veterinary medicine.

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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 8
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 76.56
Molecular weight 362.36
XLogP 0.51
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 CN1CCN(CC1)C2=C3C4=C(C=C2F)C(=O)C(=CN4N(C)CO3)C(=O)O
Isomeric SMILES CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F
InChI InChI=1S/C17H19FN4O4/c1-19-3-5-21(6-4-19)14-12(18)7-10-13-16(14)26-9-20(2)22(13)8-11(15(10)23)17(24)25/h7-8H,3-6,9H2,1-2H3,(H,24,25)
InChI Key BPFYOAJNDMUVBL-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-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
International Nonproprietary Names Click here for help
INN number INN
6807 marbofloxacin
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Marbofloxacin
Other databases
CAS Registry No. 115550-35-1 (source: Scifinder)
ChEMBL Ligand CHEMBL478120
DrugBank Ligand DB11426
DrugCentral Ligand 5572
GtoPdb PubChem SID 507750304
PubChem CID 60651
Search Google for chemical match using the InChIKey BPFYOAJNDMUVBL-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BPFYOAJNDMUVBL
Search PubMed clinical trials marbofloxacin
Search PubMed titles marbofloxacin
Search PubMed titles/abstracts marbofloxacin
UniChem Compound Search for chemical match using the InChIKey BPFYOAJNDMUVBL-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BPFYOAJNDMUVBL-UHFFFAOYSA-N

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MedChemExpress
Marbofloxacin (links to external site)
Cat. No. HY-B0126