Boceprevir (CED0004534)

Record Information

Version

1.0

Creation Date

2026-04-14 17:33:16 UTC

Update Date

2026-08-22 07:52:24 UTC

SynCED ID

CED0004534

Secondary Accession Numbers

CHEM130281

Identification

Common Name

Boceprevir

Class

Small Molecule

Description

Boceprevir is an organic compound with the chemical formula C27H45N5O5. Boceprevir belongs to the hybrid peptides, a subclass of peptidomimetics within the organic compounds. With an average molecular weight of 519.68 g/mol, Boceprevir is a heavy molecule. This compound is recorded as being released from two sources: food, food processing & cookware (preparation of malt) and healthcare, pharmaceuticals & veterinary products (antivirals). Exposure to the substance occurs through subcutaneous and oral routes. Boceprevir acts on two recorded protein targets, functioning as an inhibitor/modulator of the genome polyprotein (NS3/4A) and the genome polyprotein.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₄₅N₅O₅

Average Molecular Mass

519.677 g/mol

Monoisotopic Mass

519.342 g/mol

CAS Registry Number

394730-60-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[H][C@]12CN([C@H](C(=O)NC(CC3CCC3)C(=O)C(N)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C

InChI Identifier

InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1

InChI Key

LHHCSNFAOIFYRV-DOVBMPENSA-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

protease inhibitor (PMC3389222 )?A chemical that blocks the action of protease

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	splash10-0g4i-2712590000-7dc79d5d30b86edb5697	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ri-6911200000-35a3449e285088a7a6be	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02g9-6910000000-c5c3fbadff59ab3dcd1c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gi0-5402970000-f28f3c8fd834be71081a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9313410000-3dc99c3e17e75e968481	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9321000000-2d18618ca1cefdd7874e	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2233.0 Log mg/kg [1300:4000]	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
hepatitis C	Not Available	Not Available	A viral infectious disease that results in inflammation. located in liver, has material basis in Hepatitis C virus, which is transmitted by blood from an infected person enters the body of an uninfected person. The infection has symptom fever, has symptom fatigue, has symptom loss of appetite, has symptom nausea, has symptom vomiting, has symptom abdominal pain, has symptom clay-colored bowel movements, has symptom joint pain, and has symptom jaundice. (DO)	PMC11193041 , PMC8341948

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
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
CEDs000547	Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and 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
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
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
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
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

4 pathwaysPathway Source: PathBank

Boceprevir Action Pathway

Grazoprevir Action Pathway

Boceprevir Drug Metabolism

Boceprevir Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.497 Applicability Domain 1.0 Statistical Significance 0.0013 Supporting Reference Compounds 215 E-value 10.2761
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.454 Applicability Domain 1.0 Statistical Significance 0.0018 Supporting Reference Compounds 129 E-value 13.8572
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.439 Applicability Domain 1.0 Statistical Significance 0.0027 Supporting Reference Compounds 173 E-value 20.7079
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.438 Applicability Domain 1.0 Statistical Significance 0.0023 Supporting Reference Compounds 141 E-value 17.6718
Click to view 3D structure	NS3	A3EZJ3	Hepatitis C virus	Predicted (SEA)	Prediction Confidence Score 0.435 Applicability Domain 1.0 Statistical Significance 1.40e-04 Supporting Reference Compounds 70 E-value 1.08989
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.417 Applicability Domain 1.0 Statistical Significance 0.0038 Supporting Reference Compounds 167 E-value 29.5049
Click to view 3D structure	Replicase polyprotein 1a	P0C6U8	SARS-CoV	Predicted (SEA)	Prediction Confidence Score 0.417 Applicability Domain 1.0 Statistical Significance 7.00e-04 Supporting Reference Compounds 27 E-value 5.44945
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.403 Applicability Domain 1.0 Statistical Significance 0.0087 Supporting Reference Compounds 331 E-value 67.9624
Click to view 3D structure	Neutrophil elastase	P08246	Humans	Predicted (SEA)	Prediction Confidence Score 0.398 Applicability Domain 1.0 Statistical Significance 0.0015 Supporting Reference Compounds 81 E-value 11.9888
Click to view 3D structure	Chymotrypsin-like elastase family member 1	Q9UNI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.376 Applicability Domain 1.0 Statistical Significance 2.00e-05 Supporting Reference Compounds 9 E-value 0.155698
Click to view 3D structure	Non-structural protein 4b	F5B4I0	Hepacivirus hominis	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 1.0 Statistical Significance 1.60e-04 Supporting Reference Compounds 9 E-value 1.24559
Click to view 3D structure	Cathepsin L2	O60911	Humans	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 1.0 Statistical Significance 2.90e-04 Supporting Reference Compounds 32 E-value 2.25763
Click to view 3D structure	Chymase	P23946	Humans	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 1.0 Statistical Significance 7.60e-04 Supporting Reference Compounds 35 E-value 5.91654
Click to view 3D structure	NS3 protease	C1KIQ2	Hepacivirus C	Predicted (SEA)	Prediction Confidence Score 0.363 Applicability Domain 1.0 Statistical Significance 7.00e-05 Supporting Reference Compounds 10 E-value 0.544945
Click to view 3D structure	Cathepsin F	Q9UBX1	Humans	Predicted (SEA)	Prediction Confidence Score 0.357 Applicability Domain 1.0 Statistical Significance 2.40e-04 Supporting Reference Compounds 15 E-value 1.86838
Click to view 3D structure	Probable periplasmic serine endoprotease DegP-like	P18584	Chlamydia trachomatis	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.261 Low confidence Statistical Significance 0.0056 Supporting Reference Compounds 1 E-value 43.4399
Click to view 3D structure	Human rhinovirus A protease	Q4U254	Human rhinovirus sp.	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.298 Low confidence Statistical Significance 0.0158 Supporting Reference Compounds 37 E-value 123.391
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.425 Statistical Significance 0.5087 Supporting Reference Compounds 1498 E-value 3960.58
Click to view 3D structure	Plasminogen	P00747	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.292 Low confidence Statistical Significance 0.0928 Supporting Reference Compounds 195 E-value 722.674
Click to view 3D structure	Fibroblast growth factor 14	Q92915	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.248 Low confidence Statistical Significance 0.0053 Supporting Reference Compounds 1 E-value 41.4936
Click to view 3D structure	Serine protease 1	P07477	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.292 Low confidence Statistical Significance 0.0804 Supporting Reference Compounds 112 E-value 626.297
Click to view 3D structure	Peptide deformylase	Q9I7A8	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.237 Low confidence Statistical Significance 0.0058 Supporting Reference Compounds 1 E-value 45.5418
Click to view 3D structure	Replicase polyprotein 1ab	P0C6X1	Human coronavirus 229E	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.459 Statistical Significance 5.10e-04 Supporting Reference Compounds 6 E-value 3.97031
Click to view 3D structure	Xaa-Pro aminopeptidase 1	Q9NQW7	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.244 Low confidence Statistical Significance 0.0174 Supporting Reference Compounds 13 E-value 135.224
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.247 Low confidence Statistical Significance 0.1174 Supporting Reference Compounds 229 E-value 913.716
Click to view 3D structure	4-hydroxyphenylpyruvate dioxygenase	P32754	Humans	Known	Not Available