Dasabuvir (CED0005882)

Record Information

Version

1.0

Creation Date

2026-04-14 17:39:50 UTC

Update Date

2026-08-22 06:23:49 UTC

SynCED ID

CED0005882

Secondary Accession Numbers

CHEM130347

Identification

Common Name

Dasabuvir

Class

Small Molecule

Description

Dasabuvir is an organic compound with the formula C26H27N3O5S and an average molecular weight of 493.58 g/mol. Dasabuvir belongs to the phenylnaphthalenes, a subclass of naphthalenes within the organic compounds. This compound is utilized as an antiviral within healthcare, pharmaceuticals, and veterinary products, with oral exposure being the recorded route. It acts as an inhibitor of two protein targets: the genome polyprotein and Nonstructural protein 5b (NS5b).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₂₇N₃O₅S

Average Molecular Mass

493.580 g/mol

Monoisotopic Mass

493.167 g/mol

CAS Registry Number

1132935-63-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COC1=C(C=C(C=C1C1=CC2=CC=C(NS(C)(=O)=O)C=C2C=C1)N1C=CC(=O)NC1=O)C(C)(C)C

InChI Identifier

InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)

InChI Key

NBRBXGKOEOGLOI-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	splash10-004i-0001900000-b9834e7955efdcb5c6e6	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	splash10-0006-0000900000-fd91acec33540b2fc71a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1002900000-509a1b38eae1467611dd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-5009800000-d08f713cb678544ade16	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-4000900000-2b1105b47088ae008ef9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-9001700000-ad4efb5878f2d12a54a9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004l-9001100000-f05d52fe5ec5ba7ac721	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0001900000-a3b3ad3c50971070611e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0001900000-93be5439d14be9a37c57	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05cv-0009200000-739beda04750df97ac33	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0000900000-80ce67da61de7a0cd98a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-3000900000-9c08e9e0af94125e1c4a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9106700000-0a73040a8f43a43f40c6	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
4277.0 Log mg/kg [2400:7600]	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

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000351	Antivirals?Antivirals are synthetic chemicals designed to inhibit the replication of viruses and are widely used in the treatment of viral 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	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
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
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

Pathways

2 pathwaysPathway Source: PathBank

Dasabuvir Action Pathway

Dasabuvir Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	RNA-directed RNA polymerase	O39930	Hepatitis C Virus	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 1.0 Statistical Significance 7.70e-04 Supporting Reference Compounds 37 E-value 5.99439
Click to view 3D structure	Protein cereblon	Q96SW2	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 1.0 Statistical Significance 7.90e-04 Supporting Reference Compounds 23 E-value 6.15009
Click to view 3D structure	Hepatitis A virus cellular receptor 2	Q8TDQ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.282 Low confidence Statistical Significance 1.80e-04 Supporting Reference Compounds 1 E-value 1.40129
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.291 Low confidence Statistical Significance 0.2277 Supporting Reference Compounds 707 E-value 1772.78
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.289 Low confidence Statistical Significance 0.3219 Supporting Reference Compounds 1130 E-value 2505.81
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.289 Low confidence Statistical Significance 0.2622 Supporting Reference Compounds 758 E-value 2041.6
Click to view 3D structure	Bromodomain-containing protein 4	O60885	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.286 Low confidence Statistical Significance 0.0699 Supporting Reference Compounds 237 E-value 543.932
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.289 Low confidence Statistical Significance 0.2603 Supporting Reference Compounds 764 E-value 2026.8
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.289 Low confidence Statistical Significance 0.3062 Supporting Reference Compounds 961 E-value 2383.43
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.289 Low confidence Statistical Significance 0.3198 Supporting Reference Compounds 1022 E-value 2489.7
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.289 Low confidence Statistical Significance 0.2681 Supporting Reference Compounds 714 E-value 2087.14
Click to view 3D structure	Leucine-rich repeat serine/threonine-protein kinase 2	Q5S007	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.289 Low confidence Statistical Significance 0.1712 Supporting Reference Compounds 336 E-value 1333.17
Click to view 3D structure	Focal adhesion kinase 1	Q05397	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.289 Low confidence Statistical Significance 0.2437 Supporting Reference Compounds 615 E-value 1897.19
Click to view 3D structure	Activin receptor type-1	Q04771	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.291 Low confidence Statistical Significance 0.1667 Supporting Reference Compounds 346 E-value 1297.51
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.289 Low confidence Statistical Significance 0.3185 Supporting Reference Compounds 1029 E-value 2479.34
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.289 Low confidence Statistical Significance 0.2904 Supporting Reference Compounds 798 E-value 2260.43
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.289 Low confidence Statistical Significance 0.4032 Supporting Reference Compounds 1660 E-value 3139.04
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.289 Low confidence Statistical Significance 0.3194 Supporting Reference Compounds 869 E-value 2486.19
Click to view 3D structure	Glycogen synthase kinase-3 alpha	P49840	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.289 Low confidence Statistical Significance 0.3004 Supporting Reference Compounds 754 E-value 2338.98
Click to view 3D structure	Bromodomain-containing protein 1	O95696	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.286 Low confidence Statistical Significance 0.0097 Supporting Reference Compounds 34 E-value 75.8251
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.289 Low confidence Statistical Significance 0.3519 Supporting Reference Compounds 1158 E-value 2739.67
Click to view 3D structure	ALK tyrosine kinase receptor	Q9UM73	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.289 Low confidence Statistical Significance 0.2885 Supporting Reference Compounds 708 E-value 2246.34
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.289 Low confidence Statistical Significance 0.2878 Supporting Reference Compounds 715 E-value 2240.27
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.289 Low confidence Statistical Significance 0.4036 Supporting Reference Compounds 1301 E-value 3142.31
Click to view 3D structure	Bromodomain and PHD finger-containing protein 3	Q9ULD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.286 Low confidence Statistical Significance 0.0058 Supporting Reference Compounds 28 E-value 45.0747