Delafloxacin (CED0008231)

Record Information

Version

1.0

Creation Date

2026-04-05 11:41:44 UTC

Update Date

2026-08-19 22:45:47 UTC

Accession Number

CHEM100472

Identification

Common Name

Delafloxacin

Class

Small Molecule

Description

Delafloxacin is an organic compound with the formula C18H12ClF3N4O4 and an average molecular weight of 440.76 g/mol. Delafloxacin belongs to the quinoline carboxylic acids, a subclass of quinolines and derivatives within the organic compounds. It is categorized as an organoheterocyclic compound. The compound is found in or released from two recorded sources: household cleaning and consumer products, specifically non electric simulated smoking devices, and healthcare, pharmaceuticals and veterinary products, specifically quinolone antibacterials. Recorded exposure routes for this substance include oral and intravenous administration. At the molecular level, delafloxacin acts on two recorded protein targets, functioning as an inhibitor of DNA gyrase subunit A (gyrA) and DNA topoisomerase 4 subunit A (parC).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₁₂ClF₃N₄O₄

Average Molecular Mass

440.760 g/mol

Monoisotopic Mass

440.050 g/mol

CAS Registry Number

189279-58-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

NC1=NC(N2C=C(C(O)=O)C(=O)C3=CC(F)=C(N4CC(O)C4)C(Cl)=C23)=C(F)C=C1F

InChI Identifier

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

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0229-0018900000-273ab6604f10e2ebd467	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-0000900000-e256eafe35faaaac03e4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dj-4005900000-f5ef46e399058c3b357a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fr-3009400000-28da8a8eaaa6531ba5ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00bj-0009800000-2ad68dcc89be6a34d019	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1009000000-7d9e319495fee2129d41	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-016r-1109000000-677f212fca501bd1c233	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-0000900000-bc946299d9c89b18debe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0000900000-24c15723c38930ebf140	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-057j-0009300000-28315aa502f5fed324c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00or-0008900000-b4d8e713fc2caf5d7324	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0009100000-62e8b69319922db30bd0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0v03-0029000000-3c3846661fc0b261a091	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5605.0	Log mg/kg	[3200:10000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
345	Quinolone antibacterials	Healthcare, pharmaceuticals & veterinary products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available

Pathways

1 pathway

Delafloxacin Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	2300.29
Click to view 3D structure	Rho-associated protein kinase 2	O75116	Humans	Predicted (SEA)	2346.06
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	2555.09
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	2380.78
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	1925.29
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	2245.48
Click to view 3D structure	Serine/threonine-protein kinase D2	Q9BZL6	Humans	Predicted (SEA)	1908.32
Click to view 3D structure	Mitogen-activated protein kinase 13	O15264	Humans	Predicted (SEA)	1826.5
Click to view 3D structure	DNA topoisomerase 4 subunit A	P0C1U9	Staphylococcus aureus	Predicted (SEA)	2.33548
Click to view 3D structure	DNA gyrase subunit A	P9WG47	Mycobacterium tuberculosis	Predicted (SEA)	1.16774
Click to view 3D structure	DNA polymerase I, thermostable	P19821	Thermus aquaticus	Predicted (SEA)	0.311397
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	1321.18
Click to view 3D structure	Serine/threonine-protein kinase D3	O94806	Humans	Predicted (SEA)	1218.42
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	1312.3
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	607.847
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	1981.73
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	2159.3
Click to view 3D structure	Ribosomal protein S6 kinase beta-1	P23443	Humans	Predicted (SEA)	1550.37
Click to view 3D structure	MAP kinase-activated protein kinase 3	Q16644	Humans	Predicted (SEA)	1326.24
Click to view 3D structure	Isocitrate lyase	P9WKK7	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	5.44945
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	2866.1
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	2138.67
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	2539.91
Click to view 3D structure	Ribosomal protein S6 kinase alpha-3	P51812	Humans	Predicted (SEA)	2172.69
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	3152.19