enrofloxacin   Click here for help

GtoPdb Ligand ID: 13668

Synonyms: BAY Vp 2674 | Baytril® (veterinary)
Compound class: Synthetic organic
Comment: Enrofloxacin is a fluoroquinolone antibacterial compound, with broad-spectrum activity against both Gram-positive and Gram-negative bacteria. It is used in veterinary medicine.

enrofloxacin 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 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 64.09
Molecular weight 359.4
XLogP 2.47
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 CCN1CCN(CC1)C2=CC3=C(C=C2F)C(=O)C(=CN3C4CC4)C(=O)O
Isomeric SMILES CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
InChI Key SPFYMRJSYKOXGV-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
1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
International Nonproprietary Names Click here for help
INN number INN
5963 enrofloxacin
Synonyms Click here for help
BAY Vp 2674 | Baytril® (veterinary)
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Enrofloxacin
Other databases
BindingDB Ligand 50240078
CAS Registry No. 93106-60-6 (source: Scifinder)
ChEBI CHEBI:35720
ChEMBL Ligand CHEMBL15511
DrugBank Ligand DB11404
DrugCentral Ligand 5532
GtoPdb PubChem SID 507750302
PubChem CID 71188
Search Google for chemical match using the InChIKey SPFYMRJSYKOXGV-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SPFYMRJSYKOXGV
Search PubMed clinical trials enrofloxacin
Search PubMed titles enrofloxacin
Search PubMed titles/abstracts enrofloxacin
UniChem Compound Search for chemical match using the InChIKey SPFYMRJSYKOXGV-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey SPFYMRJSYKOXGV-UHFFFAOYSA-N

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MedChemExpress
Enrofloxacin (links to external site)
Cat. No. HY-B0502
Enrofloxacin (Standard) (links to external site)
Cat. No. HY-B0502R