Daclatasvir (CED0004449)

Record Information

Version

1.0

Creation Date

2026-04-05 13:48:11 UTC

Update Date

2026-08-22 14:03:47 UTC

SynCED ID

CED0004449

Secondary Accession Numbers

CHEM103230

Identification

Common Name

Daclatasvir

Class

Small Molecule

Description

Daclatasvir is an organic compound with the chemical formula C40H50N8O6. Daclatasvir belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 738.89 g/mol, Daclatasvir is a heavy molecule. This compound is utilized within healthcare, pharmaceuticals, and veterinary products as an antiviral and is administered via the oral exposure route. Its pharmacological activity is characterized by its interaction with two recorded protein targets, acting as an inhibitor of the genome polyprotein and Nonstructural protein 5A (NS5A).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₀H₅₀N₈O₆

Average Molecular Mass

738.890 g/mol

Monoisotopic Mass

738.385 g/mol

CAS Registry Number

1009119-64-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C1=NC=C(N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CN=C(N1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C

InChI Identifier

InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1

InChI Key

FKRSSPOQAMALKA-CUPIEXAXSA-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

inhibitor (PMC6849219 , PMC4023772 )?
nonstructural protein 5A inhibitor (PMC6153825 , PMC3389222 )?

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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0200022900-e4c913078d8e9a59982b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-3910012100-5d04ef9c4279469f38db	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00e9-7900530000-888c27b43dab7688b040	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-2000002900-49e422a3f157aea61254	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-4400077900-1715e85c9278432c5bc6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6s-9200023000-ac221840b41fae876537	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
896.0 Log mg/kg [500:1600]	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
fatty liver disease	Not Available	Not Available	Not Available	PMC6849219

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
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
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

Daclatasvir Action Pathway

Daclatasvir Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Nonstructural protein 5A	Q5L478	Hepatitis C Virus	Predicted (SEA)	Prediction Confidence Score 0.685 Applicability Domain 1.0 Statistical Significance 1.00e-05 Supporting Reference Compounds 11 E-value 0.0778492
Click to view 3D structure	Genome polyprotein	Q99IB8	Hepatitis C virus genotype 2a (isolate JFH-1) (HCV)	Predicted (SEA)	Prediction Confidence Score 0.424 Applicability Domain 0.436 Statistical Significance 8.00e-05 Supporting Reference Compounds 2 E-value 0.622794
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.341 Applicability Domain 0.683 Statistical Significance 0.0648 Supporting Reference Compounds 1538 E-value 504.229
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	O75469	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.761 Statistical Significance 0.0034 Supporting Reference Compounds 146 E-value 26.858
Click to view 3D structure	Neutrophil elastase	P08246	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.433 Statistical Significance 0.0045 Supporting Reference Compounds 81 E-value 35.2657
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.433 Statistical Significance 0.002 Supporting Reference Compounds 23 E-value 15.5698
Click to view 3D structure	Probable periplasmic serine endoprotease DegP-like	P18584	Chlamydia trachomatis	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.298 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.6597
Click to view 3D structure	Max-like protein X	Q9UH92	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.333 Statistical Significance 0.0026 Supporting Reference Compounds 2 E-value 20.3186
Click to view 3D structure	IgA-specific serine endopeptidase autotransporter	P09790	Neisseria gonorrhoeae	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.288 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 1 E-value 15.1806
Click to view 3D structure	Peptide deformylase 1A, chloroplastic/mitochondrial	Q9FV53	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.288 Low confidence Statistical Significance 6.00e-04 Supporting Reference Compounds 1 E-value 4.67095
Click to view 3D structure	E3 ubiquitin-protein ligase XIAP	P98170	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.342 Statistical Significance 0.0051 Supporting Reference Compounds 36 E-value 39.5474
Click to view 3D structure	Chemokine receptor	Q9MYJ9	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.28 Low confidence Statistical Significance 0.005 Supporting Reference Compounds 1 E-value 39.0025
Click to view 3D structure	Chymotrypsin-C	Q99895	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.433 Statistical Significance 0.0026 Supporting Reference Compounds 20 E-value 20.4743
Click to view 3D structure	Breast cancer type 1 susceptibility protein	P38398	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.275 Low confidence Statistical Significance 0.0104 Supporting Reference Compounds 1 E-value 81.3524
Click to view 3D structure	Angiotensin-converting enzyme	P12822	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.289 Low confidence Statistical Significance 0.0191 Supporting Reference Compounds 26 E-value 148.536
Click to view 3D structure	Dipeptidyl peptidase 9	Q86TI2	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.301 Statistical Significance 0.0063 Supporting Reference Compounds 55 E-value 49.3564
Click to view 3D structure	Angiotensin-converting enzyme	P47820	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.289 Low confidence Statistical Significance 0.0188 Supporting Reference Compounds 24 E-value 146.434
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.3 Statistical Significance 0.3856 Supporting Reference Compounds 1498 E-value 3002.26
Click to view 3D structure	Angiotensin-converting enzyme	P12821	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.289 Low confidence Statistical Significance 0.0372 Supporting Reference Compounds 46 E-value 289.755
Click to view 3D structure	Dipeptidyl peptidase 4	P27487	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.289 Low confidence Statistical Significance 0.0164 Supporting Reference Compounds 129 E-value 127.361
Click to view 3D structure	Chymotrypsinogen A	P00766	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.309 Statistical Significance 0.0111 Supporting Reference Compounds 32 E-value 86.3348
Click to view 3D structure	Genome polyprotein	Q9WMX2	HCV	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.519 Statistical Significance 9.00e-05 Supporting Reference Compounds 6 E-value 0.700643
Click to view 3D structure	Prolyl endopeptidase FAP	Q12884	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.301 Statistical Significance 0.0068 Supporting Reference Compounds 41 E-value 52.9375
Click to view 3D structure	Dipeptidyl peptidase 8	Q6V1X1	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.301 Statistical Significance 0.0098 Supporting Reference Compounds 57 E-value 76.2144
Click to view 3D structure	Neprilysin	P08049	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.289 Low confidence Statistical Significance 0.0311 Supporting Reference Compounds 34 E-value 241.8