Glecaprevir (CED0005925)

Record Information

Version

1.0

Creation Date

2026-04-06 16:43:33 UTC

Update Date

2026-08-22 12:09:18 UTC

SynCED ID

CED0005925

Secondary Accession Numbers

CHEM127719

Identification

Common Name

Glecaprevir

Class

Small Molecule

Description

Glecaprevir is an organic compound with the chemical formula C38H46F4N6O9S. Glecaprevir 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 838.87 g/mol, Glecaprevir is a heavy molecule. This compound is found in healthcare, pharmaceuticals, and veterinary products as an antiviral, with oral administration as the recorded exposure route. In terms of biological activity, Glecaprevir acts on two recorded protein targets: the Genome polyprotein (NS3/4A) and the NS3 protease, which it inhibits.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆F₄N₆O₉S

Average Molecular Mass

838.870 g/mol

Monoisotopic Mass

838.298 g/mol

CAS Registry Number

1365970-03-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[H][C@@]12CN(C(=O)[C@@]([H])(NC(=O)O[C@]3([H])CCC[C@@]3([H])OC\C=C\C(F)(F)C3=NC4=C(C=CC=C4)N=C3O1)C(C)(C)C)[C@@]([H])(C2)C(=O)N[C@@]1(C[C@H]1C(F)F)C(=O)NS(=O)(=O)C1(C)CC1

InChI Identifier

InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1

InChI Key

MLSQGNCUYAMAHD-ITNVBOSISA-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

antiviral drug (PMC10587275 , PMC9325261 )?

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

Not Available

Toxicity Profile

Toxicity Values

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
liver cirrhosis	Not Available	Not Available	Not Available	PMC6153825 , PMC6153825
chronic kidney disease	Not Available	Not Available	A disorder characterized by gradual and usually permanent damage/loss of kidney function resulting in renal failure. (NCI CTCAE)	PMC6153825
liver disease	Not Available	Not Available	A disorder characterized by any variety of factors leading to damage to the liver.	PMC6153825 , PMC11794951
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)	PMC11310889

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
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	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
CEDs01079	Tablet	Healthcare, pharmaceuticals & veterinary products	PMC6153825

Pathways

2 pathwaysPathway Source: PathBank

Glecaprevir Action Pathway

Glecaprevir Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Serine/threonine-protein phosphatase 2B catalytic subunit beta isoform	P16298	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.199 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 1 E-value 37.2898
Click to view 3D structure	Cathepsin F	Q9UBX1	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.391 Statistical Significance 0.0319 Supporting Reference Compounds 15 E-value 248.495
Click to view 3D structure	Chymotrypsin-like elastase family member 1	Q9UNI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.391 Statistical Significance 0.0078 Supporting Reference Compounds 9 E-value 60.5667
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.218 Low confidence Statistical Significance 0.6463 Supporting Reference Compounds 331 E-value 5031.08
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.238 Low confidence Statistical Significance 0.9501 Supporting Reference Compounds 1130 E-value 7396.22
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.238 Low confidence Statistical Significance 0.9307 Supporting Reference Compounds 793 E-value 7245.74
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.193 Low confidence Statistical Significance 0.9724 Supporting Reference Compounds 1498 E-value 7569.98
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.19 Low confidence Statistical Significance 0.9593 Supporting Reference Compounds 825 E-value 7467.84
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.194 Low confidence Statistical Significance 0.9285 Supporting Reference Compounds 955 E-value 7228.38
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.194 Low confidence Statistical Significance 0.9084 Supporting Reference Compounds 861 E-value 7071.82
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.196 Low confidence Statistical Significance 0.5043 Supporting Reference Compounds 102 E-value 3925.86
Click to view 3D structure	Nuclear receptor ROR-beta	Q92753	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.196 Low confidence Statistical Significance 0.2197 Supporting Reference Compounds 37 E-value 1710.74
Click to view 3D structure	Non-structural protein 4b	F5B4I0	Hepacivirus hominis	Predicted (SEA)	Prediction Confidence Score 0.452 Applicability Domain 1.0 Statistical Significance 3.00e-05 Supporting Reference Compounds 9 E-value 0.233548
Click to view 3D structure	Genome polyprotein	K7XJL6	Hepacivirus C	Predicted (SEA)	Prediction Confidence Score 0.384 Applicability Domain 0.435 Statistical Significance 1.30e-04 Supporting Reference Compounds 4 E-value 1.01204
Click to view 3D structure	Hepatitis C virus NS5B RNA-dependent RNA polymerase	Q8JXU8	Hepatitis C virus	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 1.0 Statistical Significance 4.00e-05 Supporting Reference Compounds 9 E-value 0.311397
Click to view 3D structure	NS3 protease	Q0ZMF1	Hepatitis C virus subtype 1b	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.437 Statistical Significance 1.90e-04 Supporting Reference Compounds 7 E-value 1.47914
Click to view 3D structure	NS3	A3EZJ3	Hepatitis C virus	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.435 Statistical Significance 0.0052 Supporting Reference Compounds 70 E-value 40.6373
Click to view 3D structure	Serine protease 1	P07477	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.391 Statistical Significance 0.0745 Supporting Reference Compounds 112 E-value 579.899
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.391 Statistical Significance 0.112 Supporting Reference Compounds 141 E-value 871.911
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.391 Statistical Significance 0.144 Supporting Reference Compounds 129 E-value 1120.8
Click to view 3D structure	Neutrophil elastase	P08246	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.391 Statistical Significance 0.1161 Supporting Reference Compounds 81 E-value 903.518
Click to view 3D structure	Cathepsin L2	O60911	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.391 Statistical Significance 0.0664 Supporting Reference Compounds 32 E-value 516.763
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.238 Low confidence Statistical Significance 0.9249 Supporting Reference Compounds 1245 E-value 7200.04
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.238 Low confidence Statistical Significance 0.9467 Supporting Reference Compounds 1538 E-value 7370.14
Click to view 3D structure	Chymase	P23946	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.391 Statistical Significance 0.1538 Supporting Reference Compounds 35 E-value 1197.01