Pazufloxacin (CED0013590)

Record Information

Version

1.0

Creation Date

2016-05-22 05:53:37 UTC

Update Date

2026-08-19 15:07:45 UTC

SynCED ID

CED0013590

Secondary Accession Numbers

CHEM019185

Identification

Common Name

Pazufloxacin

Class

Small Molecule

Description

Pazufloxacin is an organic compound with the formula C16H15FN2O4 and an average molecular weight of 318.30 g/mol. Pazufloxacin belongs to the quinoline carboxylic acids, a subclass of quinolines and derivatives within the organic compounds. It is classified as an organoheterocyclic compound. This compound is found in or released from healthcare, pharmaceuticals, and veterinary products as an antibiotic. Recorded exposure routes for pazufloxacin include oral and inhalation. In terms of biological activity, it acts on three recorded protein targets, serving as an inhibitor of DNA gyrase subunit A (gyrA), DNA gyrase subunit B (gyrB), and DNA topoisomerase 4 subunit A (parC).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
PZFX	Kegg
10-(1-Aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-2,3-dihydro-7H-pyrido(1,2,3-D,e)(1,4)benzoxazinecarboxylic acid	MeSH
(2S)-6-(1-Aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylate	Generator

Chemical Formula

C₁₆H₁₅FN₂O₄

Average Molecular Mass

318.304 g/mol

Monoisotopic Mass

318.102 g/mol

CAS Registry Number

127045-41-4

IUPAC Name

(2S)-6-(1-aminocyclopropyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

Traditional Name

pazufloxacin

SMILES

[H][C@]1(C)COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2C1(N)CC1

InChI Identifier

InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1

InChI Key

XAGMUUZPGZWTRP-ZETCQYMHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Phenoxy compound
Phenol ether
Alkyl aryl ether
1,2-aminoalcohol
Urea
Secondary alcohol
Carbonic acid derivative
Secondary aliphatic amine
Ether
Secondary amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Amine
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	2.41 g/L	ALOGPS
logP	-0.51	ALOGPS
logP	-1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	5.59	ChemAxon
pKa (Strongest Basic)	8.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.86 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	80.03 m³·mol⁻¹	ChemAxon
Polarizability	30.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0296000000-cc353f5c3e0ddf62f272	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ldi-4029000000-ab38793ce86606d94613	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1097000000-05cb8a5097bd81927015	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pbi-9050000000-a871d57652548c372b22	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xr-0094000000-e30625af04c66433e106	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0600-0090000000-9a23f582207f7c118ce9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-4090000000-98cc839681dfdd27cf58	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2086.0 Log mg/kg [1200:3700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	Not Available
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	Not Available
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	Not Available
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	Not Available
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	Not Available
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal processing	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	DNA topoisomerase 4 subunit A	P0C1U9	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.377 Statistical Significance 2.90e-04 Supporting Reference Compounds 9 E-value 2.25763
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.619 Statistical Significance 0.0098 Supporting Reference Compounds 425 E-value 76.6815
Click to view 3D structure	DNA gyrase subunit A	P9WG47	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.377 Statistical Significance 1.90e-04 Supporting Reference Compounds 3 E-value 1.47914
Click to view 3D structure	Isocitrate lyase	P9WKK7	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.277 Low confidence Statistical Significance 3.90e-04 Supporting Reference Compounds 1 E-value 3.03612
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.377 Statistical Significance 0.2083 Supporting Reference Compounds 727 E-value 1621.44
Click to view 3D structure	Serine/threonine-protein kinase D3	O94806	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.377 Statistical Significance 0.1935 Supporting Reference Compounds 628 E-value 1506.46
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.377 Statistical Significance 0.2079 Supporting Reference Compounds 742 E-value 1618.56
Click to view 3D structure	DNA polymerase I, thermostable	P19821	Thermus aquaticus	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.337 Statistical Significance 1.50e-04 Supporting Reference Compounds 3 E-value 1.16774
Click to view 3D structure	Replicase polyprotein 1ab	K9N7C7	Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012)	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.619 Statistical Significance 0.0026 Supporting Reference Compounds 48 E-value 20.4743
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.3 Statistical Significance 0.5048 Supporting Reference Compounds 1017 E-value 3930.22
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.352 Statistical Significance 0.7157 Supporting Reference Compounds 1538 E-value 5571.36
Click to view 3D structure	Serine/threonine-protein kinase pim-3	Q86V86	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.3 Statistical Significance 0.3732 Supporting Reference Compounds 497 E-value 2905.64
Click to view 3D structure	MAP kinase-activated protein kinase 3	Q16644	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.3 Statistical Significance 0.3699 Supporting Reference Compounds 503 E-value 2880.03
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.3 Statistical Significance 0.499 Supporting Reference Compounds 906 E-value 3884.44
Click to view 3D structure	Ribosomal protein S6 kinase beta-1	P23443	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.3 Statistical Significance 0.4217 Supporting Reference Compounds 590 E-value 3282.75
Click to view 3D structure	MAP kinase-activated protein kinase 2	P49137	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.3 Statistical Significance 0.4669 Supporting Reference Compounds 679 E-value 3634.62
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.352 Statistical Significance 0.2346 Supporting Reference Compounds 407 E-value 1826.5
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.3 Statistical Significance 0.6297 Supporting Reference Compounds 1660 E-value 4902.01
Click to view 3D structure	cAMP-dependent protein kinase catalytic subunit alpha	P17612	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.3 Statistical Significance 0.4982 Supporting Reference Compounds 735 E-value 3878.45
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.3 Statistical Significance 0.5606 Supporting Reference Compounds 967 E-value 4364.23
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.3 Statistical Significance 0.525 Supporting Reference Compounds 797 E-value 4087.08
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.3 Statistical Significance 0.4897 Supporting Reference Compounds 705 E-value 3812.59
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.3 Statistical Significance 0.5144 Supporting Reference Compounds 763 E-value 4004.33
Click to view 3D structure	MAP kinase-interacting serine/threonine-protein kinase 2	Q9HBH9	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.3 Statistical Significance 0.4474 Supporting Reference Compounds 550 E-value 3483.13
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.3 Statistical Significance 0.6188 Supporting Reference Compounds 1157 E-value 4817.08