delafloxacin   Click here for help

GtoPdb Ligand ID: 10799

Synonyms: Abbott 492 | ABT-492 | ABT492 | Baxdela® | Quofenix®
Approved drug PDB Ligand
delafloxacin is an approved drug (FDA (2017), EMA (2019))
Compound class: Synthetic organic
Comment: Delafloxacin is a fourth generation fluoroquinolone class antibacterial. It has a good spectum of activity against gram-positive bacteria and some atypical pathogens.
2D Structure
Click here for help

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.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

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.

✖
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 121.16
Molecular weight 440.05
XLogP 4.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help

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.

✖
Canonical SMILES OC1CN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)c1nc(N)c(cc1F)F
Isomeric SMILES OC1CN(C1)c1c(F)cc2c(c1Cl)n(cc(c2=O)C(=O)O)c1nc(N)c(cc1F)F
InChI InChI=1S/C18H12ClF3N4O4/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30)
InChI Key DYDCPNMLZGFQTM-UHFFFAOYSA-N
No information available.
Summary of Clinical Use Click here for help
Delafloxacin can be delivered orally or by injection, as delafloxacin meglumine. It is used to treat bacterial skin infections.
External links Click here for help
For extended ADME data see the following:

Drugs.com
European Medicines Agency (EMA)