Isavuconazole (CED0004268)

Record Information

Version

1.0

Creation Date

2026-04-05 10:19:38 UTC

Update Date

2026-08-21 21:01:11 UTC

SynCED ID

CED0004268

Secondary Accession Numbers

CHEM099086

Identification

Common Name

Isavuconazole

Class

Small Molecule

Description

Isavuconazole is an organic compound with the chemical formula C22H17F2N5OS and an average molecular weight of 437.47 g/mol. Isavuconazole belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This compound is utilized in healthcare, pharmaceuticals, and veterinary products as an antimycotic. It is administered through oral or intravenous exposure routes. Isavuconazole acts upon 10 recorded protein targets. These include the inhibitor of Lanosterol 14-alpha demethylase (ERG11), the Voltage-gated inwardly rectifying potassium channel KCNH2, the Voltage-dependent L-type calcium channel subunit alpha-1C (CACNA1C), and the G protein-activated inward rectifier potassium channel 2 (KCNJ6), along with 6 other proteins.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₁₇F₂N₅OS

Average Molecular Mass

437.470 g/mol

Monoisotopic Mass

437.112 g/mol

CAS Registry Number

241479-67-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[C@@H](C1=NC(=CS1)C1=CC=C(C=C1)C#N)[C@](O)(CN1C=NC=N1)C1=CC(F)=CC=C1F

InChI Identifier

InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1

InChI Key

DDFOUSQFMYRUQK-RCDICMHDSA-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

antifungal agent (PMC4711191 , PMC11926683 )?
antifungal drug (PMC9841300 )?
conazole antifungal agent (PMC11238013 )?

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	splash10-03fu-7982000000-597a54125119fb75c437	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0079-0003900000-6ba6ca1d520f6b63ad2a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0009000000-7a86951c3671208011f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9122000000-4b7ad433c2052b80bfbf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9001300000-642911be3f1390db1221	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9100300000-5ad15d0a7d1f1666aa36	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014l-9100000000-a4cb3ce641fceb83cfa5	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
492.0 Log mg/kg [280:870]	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	Description	Reference
mucormycosis	Not Available	Not Available	Not Available	PMC12784727 , PMC9841300
invasive aspergillosis	Not Available	Not Available	Not Available	PMC12784727 , PMC9841300
Mycoses	Not Available	Not Available	Not Available	PMC4711191 , PMC10971485
candidemia	Not Available	Not Available	Not Available	PMC13386587
Fungemia	Not Available	Not Available	Not Available	PMC7074697

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000348	Antimycotics?Antimycotics are synthetic chemicals used to prevent or treat fungal infections.	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	PubChem
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	PubChem
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	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
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	PubChem
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	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
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	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
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	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000643	Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.	Textiles, leather & furnishings	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000673	Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.	Aviation & Aerospace	PubChem
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	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

2 pathwaysPathway Source: PathBank

Isavuconazole Action Pathway

Isavuconazole Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.461 Statistical Significance 0.0335 Supporting Reference Compounds 1538 E-value 260.639
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.461 Statistical Significance 0.0565 Supporting Reference Compounds 1245 E-value 440.082
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 0.461 Statistical Significance 0.0341 Supporting Reference Compounds 825 E-value 265.855
Click to view 3D structure	Lanosterol 14-alpha demethylase	P10613	Yeast	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.461 Statistical Significance 2.00e-04 Supporting Reference Compounds 11 E-value 1.55698
Click to view 3D structure	Sterol 14-alpha demethylase	Q7Z1V1	Trypanosoma cruzi (strain CL Brener)	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.406 Statistical Significance 4.60e-04 Supporting Reference Compounds 16 E-value 3.58106
Click to view 3D structure	14-alpha sterol demethylase	Q96W81	Neosartorya fumigata (Aspergillus fumigatus)	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.461 Statistical Significance 3.00e-05 Supporting Reference Compounds 5 E-value 0.233548
Click to view 3D structure	Lanosterol 14-alpha demethylase	B8NUK6	Aspergillus	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.461 Statistical Significance 2.00e-05 Supporting Reference Compounds 5 E-value 0.155698
Click to view 3D structure	Lanosterol 14-alpha demethylase	G4WW85	Aspergillus	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.461 Statistical Significance 2.00e-05 Supporting Reference Compounds 5 E-value 0.155698
Click to view 3D structure	Lanosterol 14-alpha demethylase	Q9P8R0	Aspergillus	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.461 Statistical Significance 2.00e-05 Supporting Reference Compounds 5 E-value 0.155698
Click to view 3D structure	Lymphotoxin-beta	Q06643	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 1.90e-04 Supporting Reference Compounds 1 E-value 1.47914
Click to view 3D structure	CD40 ligand	P29965	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 1.90e-04 Supporting Reference Compounds 1 E-value 1.47914
Click to view 3D structure	Tumor necrosis factor ligand superfamily member 6	P48023	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 1.90e-04 Supporting Reference Compounds 1 E-value 1.47914
Click to view 3D structure	UDP-glucuronosyltransferase 1A4	P22310	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Cholesterol side-chain cleavage enzyme, mitochondrial	P00189	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.461 Statistical Significance 2.00e-04 Supporting Reference Compounds 2 E-value 1.55698
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.461 Statistical Significance 0.0273 Supporting Reference Compounds 150 E-value 212.295
Click to view 3D structure	Coenzyme A biosynthesis bifunctional protein CoaBC	P9WNZ1	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 5.00e-04 Supporting Reference Compounds 1 E-value 3.89246
Click to view 3D structure	Interleukin-4	P05112	Humans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 1 E-value 10.1204
Click to view 3D structure	Sterol 14-alpha demethylase cyp51A	Q4WNT5	Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSCA1100) (Aspergillus fumigatus)	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.461 Statistical Significance 7.00e-05 Supporting Reference Compounds 4 E-value 0.544945
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.282 Low confidence Statistical Significance 0.034 Supporting Reference Compounds 127 E-value 264.687
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.277 Low confidence Statistical Significance 0.4611 Supporting Reference Compounds 1017 E-value 3589.86
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.305 Statistical Significance 0.4626 Supporting Reference Compounds 793 E-value 3601.23
Click to view 3D structure	Homeodomain-interacting protein kinase 2	Q9H2X6	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.277 Low confidence Statistical Significance 0.3252 Supporting Reference Compounds 505 E-value 2531.73
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.268 Low confidence Statistical Significance 0.6739 Supporting Reference Compounds 1498 E-value 5246.57
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.268 Low confidence Statistical Significance 0.0582 Supporting Reference Compounds 146 E-value 453.472
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.305 Statistical Significance 0.6133 Supporting Reference Compounds 1130 E-value 4774.26
Click to view 3D structure	Casein kinase I isoform alpha	P48729	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.262 Low confidence Statistical Significance 0.4209 Supporting Reference Compounds 674 E-value 3276.44
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.305 Statistical Significance 0.2314 Supporting Reference Compounds 305 E-value 1801.2