Saquinavir (CED0003586)

Record Information
Version1.0
Creation Date2016-05-25 18:26:09 UTC
Update Date2026-08-22 12:09:49 UTC
SynCED IDCED0003586
Secondary Accession Numbers
  • CHEM022264
Identification
Common NameSaquinavir
ClassSmall Molecule
Description
Saquinavir is an organic compound with the chemical formula C38H50N6O5. Saquinavir 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 670.84 g/mol, Saquinavir is a heavy molecule. This compound acts as an inhibitor of two recorded protein targets: Pol polyprotein and Gag-Pol polyprotein (gag-pol). Regarding its presence in the environment and industry, Saquinavir is found in or released from eight recorded sources. These include healthcare, pharmaceuticals and veterinary products, specifically antivirals, as well as household cleaning and consumer products, including non electric simulated smoking devices. Additionally, it is associated with electrical and electronic equipment, such as antennas, magnets, radio transmission systems, relays, television systems, and one other source. The recorded exposure route for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
SQVHMDB
InviraseHMDB
Monomethanesulfonate, saquinavirHMDB
Saquinavir mesylateHMDB
Saquinavir monomethanesulfonateHMDB
SaquinivirHMDB
SequinavirHMDB
(2S)-N-[(2S,3R)-4-[(3S)-3-(Tert-butyl-C-hydroxycarbonimidoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-[(quinolin-2-yl)formamido]butanediimidateGenerator
Chemical FormulaC38H50N6O5
Average Molecular Mass670.841 g/mol
Monoisotopic Mass670.384 g/mol
CAS Registry Number127779-20-8
IUPAC Name(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide
Traditional Name(2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)succinamide
SMILESCC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1
InChI IdentifierInChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26?,27?,30-,31-,32-,33+/m0/s1
InChI KeyQWAXKHKRTORLEM-LINFGICFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as asparagine and derivatives. Asparagine and derivatives are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAsparagine and derivatives
Alternative Parents
Substituents
  • Asparagine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Quinoline-2-carboxamide
  • Alpha-amino acid amide
  • Phenylbutylamine
  • Amphetamine or derivatives
  • Quinoline
  • 2-piperidinecarboxamide
  • Piperidinecarboxamide
  • Pyridine carboxylic acid or derivatives
  • 2-heteroaryl carboxamide
  • Aralkylamine
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Piperidine
  • Pyridine
  • Fatty acyl
  • Benzenoid
  • Heteroaromatic compound
  • 1,2-aminoalcohol
  • Primary carboxylic acid amide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Organopnictogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0025 g/LALOGPS
logP4.04ALOGPS
logP3.16ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.61ChemAxon
pKa (Strongest Basic)8.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area166.75 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity186.67 m³·mol⁻¹ChemAxon
Polarizability73.83 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00di-2241090000-29a62a343597ed1b71d1Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0110219000-117ffd1ad31b29823936Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uds-4373894000-cbdfa5c24d075274127eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000l-8961330000-499bcb6c6ffa570de848Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-1110009000-2df092b3c71fe94a9d36Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fkc-9451326000-ead7c8d08ab4ee09e54eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dl-9621000000-472ea1e665f64eb07143Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0000029000-866a05d92628900407a0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4j-2230295000-5877a1358a1459297fb7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0910020000-2bebe2109e695b0d522bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0010009000-d8e5a8a737945ba99a1cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-4230159000-580a235d360c60c76907Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-003u-3922010000-d2d1e7ff8f870fb2cd76Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
649.0 Log mg/kg [370:1200]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000351Antivirals?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 productsNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentNot Available
CEDs000518Electrically 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 EquipmentNot Available
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentNot Available
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentNot Available
CEDs000531Relays?Relays are electromechanical switches used to control circuits and manage electrical loads.Electrical & Electronic EquipmentNot Available
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentNot Available
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.Electrical & Electronic EquipmentNot Available
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwareNot Available
CEDs000545Food 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 & cookwareNot Available
CEDs000559Non 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 productsNot Available
CEDs000561Perfumes 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 productsNot Available
CEDs000569Tobacco 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 productsNot Available
CEDs000580Manufacture 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 processingNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementNot Available
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000615Eye 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 & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000643Headwear?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 & furnishingsNot Available
CEDs000671Airplanes 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 & AerospaceNot Available
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospaceNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
Pathways
2 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePol polyproteinQ72874Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.755
Applicability Domain
1.0
Statistical Significance
4.00e-05
Supporting Reference Compounds
54
E-value
0.311397
Click to view 3D structureHuman rhinovirus A proteaseQ4U254Human rhinovirus sp.Predicted (SEA)
Prediction Confidence Score
0.646
Applicability Domain
1.0
Statistical Significance
1.00e-05
Supporting Reference Compounds
37
E-value
0.0778492
Click to view 3D structureHuman immunodeficiency virus type 2 pol proteinP88142Human immunodeficiency virus 2Predicted (SEA)
Prediction Confidence Score
0.521
Applicability Domain
1.0
Statistical Significance
3.00e-05
Supporting Reference Compounds
5
E-value
0.233548
Click to view 3D structureProteaseQ9YQ12Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.516
Applicability Domain
1.0
Statistical Significance
5.10e-04
Supporting Reference Compounds
31
E-value
3.97031
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.48
Applicability Domain
1.0
Statistical Significance
0.0115
Supporting Reference Compounds
527
E-value
89.5266
Substance-K receptor structureClick to view 3D structureSubstance-K receptorP21452HumansPredicted (SEA)
Prediction Confidence Score
0.456
Applicability Domain
1.0
Statistical Significance
0.0011
Supporting Reference Compounds
118
E-value
8.40772
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.456
Applicability Domain
1.0
Statistical Significance
0.0088
Supporting Reference Compounds
1538
E-value
68.5073
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.445
Applicability Domain
1.0
Statistical Significance
0.016
Supporting Reference Compounds
427
E-value
124.247
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)
Prediction Confidence Score
0.43
Applicability Domain
1.0
Statistical Significance
0.0011
Supporting Reference Compounds
139
E-value
8.48557
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)
Prediction Confidence Score
0.426
Applicability Domain
1.0
Statistical Significance
0.017
Supporting Reference Compounds
532
E-value
132.188
Vasopressin V1a receptor structureClick to view 3D structureVasopressin V1a receptorP37288HumansPredicted (SEA)
Prediction Confidence Score
0.392
Applicability Domain
1.0
Statistical Significance
0.002
Supporting Reference Compounds
85
E-value
15.8812
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
0.951
Statistical Significance
0.0049
Supporting Reference Compounds
215
E-value
37.9126
Click to view 3D structureThromboxane-A synthaseP24557HumansPredicted (SEA)
Prediction Confidence Score
0.384
Applicability Domain
1.0
Statistical Significance
3.20e-04
Supporting Reference Compounds
66
E-value
2.49118
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.374
Applicability Domain
1.0
Statistical Significance
0.0168
Supporting Reference Compounds
541
E-value
131.02
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.369
Applicability Domain
1.0
Statistical Significance
0.0224
Supporting Reference Compounds
861
E-value
174.227
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
1.0
Statistical Significance
0.0011
Supporting Reference Compounds
104
E-value
8.32987
Renin structureClick to view 3D structureReninP00797HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.409
Statistical Significance
0.0099
Supporting Reference Compounds
59
E-value
76.9929
Cathepsin D structureClick to view 3D structureCathepsin DP07339HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.409
Statistical Significance
0.0098
Supporting Reference Compounds
81
E-value
76.2144
Pepsin A structureClick to view 3D structurePepsin AP00791Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.409
Statistical Significance
0.0061
Supporting Reference Compounds
22
E-value
47.7994
Cathepsin E structureClick to view 3D structureCathepsin EP14091HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.409
Statistical Significance
0.0052
Supporting Reference Compounds
30
E-value
40.248
Click to view 3D structureSolute carrier family 22 member 1Q63089Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
1.0
Statistical Significance
4.00e-05
Supporting Reference Compounds
17
E-value
0.311397
Click to view 3D structureNeuromedin-U receptor 2Q8BZ39Mus musculusPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.313
Statistical Significance
0.0137
Supporting Reference Compounds
1
E-value
106.887
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.48
Statistical Significance
0.0211
Supporting Reference Compounds
391
E-value
164.106
Click to view 3D structure3-hydroxy-3-methylglutaryl-coenzyme A reductaseP09610Mesocricetus auratusPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.308
Statistical Significance
0.0077
Supporting Reference Compounds
1
E-value
60.3331
Renin structureClick to view 3D structureReninP08424Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.323
Statistical Significance
0.0072
Supporting Reference Compounds
11
E-value
55.74
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0015362
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSaquinavir
Chemspider ID54783
ChEBI IDNot Available
PubChem Compound ID60787
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available