Lifitegrast (CED0008686)

Record Information
Version1.0
Creation Date2026-04-05 13:50:44 UTC
Update Date2026-08-22 08:47:12 UTC
SynCED IDCED0008686
Secondary Accession Numbers
  • CHEM103295
Identification
Common NameLifitegrast
ClassSmall Molecule
Description
Lifitegrast is an organic compound with the chemical formula C29H24Cl2N2O7S. Lifitegrast 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 615.48 g/mol, Lifitegrast is a heavy molecule. This compound is identified as a protein target antagonist or inhibitor of Intercellular adhesion molecule 1 (ICAM1) and Integrin alpha-L (ITGAL). It is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically ophthalmologicals. The recorded exposure route for this substance is ophthalmic.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC29H24Cl2N2O7S
Average Molecular Mass615.480 g/mol
Monoisotopic Mass614.068 g/mol
CAS Registry Number1025967-78-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESCS(=O)(=O)C1=CC=CC(C[C@H](NC(=O)C2=C(Cl)C=C3CN(CCC3=C2Cl)C(=O)C2=CC3=C(C=CO3)C=C2)C(O)=O)=C1
InChI IdentifierInChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
InChI KeyJFOZKMSJYSPYLN-QHCPKHFHSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0131089000-56b1ab1f5af6fce68a87Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00xr-0419181000-4dbc669c6292e5b0398bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-1916100000-3a2f910a8b9f61c5204eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1011039000-2fb51e25e22d481b20ddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02vi-9373274000-06d1e51c13b6554a1facNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9111000000-a423519b93bd76ed63cdNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
5773.0 Log mg/kg [3200:10000]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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000405Ophthalmologicals?Ophthalmologicals are a category of synthetic chemicals used primarily for the treatment of eye disorders, including medications such as anti-inflammatories, antibiotics, and lubricants.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
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 EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
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 & cookwarePubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
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 productsPubChem
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 productsPubChem
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 processingPubChem
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 & cosmeticsPubChem
CEDs000617Lip 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 & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsPubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
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 processingPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000730Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.Healthcare, pharmaceuticals & veterinary productsPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
Pathways
1 pathwayPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.397
Applicability Domain
1.0
Statistical Significance
0.0187
Supporting Reference Compounds
1245
E-value
145.344
Intercellular adhesion molecule 1 structureClick to view 3D structureIntercellular adhesion molecule 1P05362HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
1.0
Statistical Significance
1.40e-04
Supporting Reference Compounds
8
E-value
1.08989
Prothrombin structureClick to view 3D structureProthrombinP00735Bos taurusPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.301
Statistical Significance
0.0136
Supporting Reference Compounds
73
E-value
106.031
Click to view 3D structureTrypsin IIQ29463Bos taurusPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.301
Statistical Significance
0.0034
Supporting Reference Compounds
30
E-value
26.7023
Serine protease 1 structureClick to view 3D structureSerine protease 1P00760Bos taurusPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.291 Low confidence
Statistical Significance
0.0211
Supporting Reference Compounds
74
E-value
164.106
Serine protease hepsin structureClick to view 3D structureSerine protease hepsinP05981HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.291 Low confidence
Statistical Significance
0.0106
Supporting Reference Compounds
37
E-value
82.4423
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)
Prediction Confidence Score
0.287
Applicability Domain
0.294 Low confidence
Statistical Significance
0.0413
Supporting Reference Compounds
195
E-value
321.673
Suppressor of tumorigenicity 14 protein structureClick to view 3D structureSuppressor of tumorigenicity 14 proteinQ9Y5Y6HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0236
Supporting Reference Compounds
74
E-value
183.88
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.291 Low confidence
Statistical Significance
0.0643
Supporting Reference Compounds
331
E-value
500.648
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.284 Low confidence
Statistical Significance
0.0593
Supporting Reference Compounds
284
E-value
461.802
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0428
Supporting Reference Compounds
167
E-value
333.195
Urokinase-type plasminogen activator structureClick to view 3D structureUrokinase-type plasminogen activatorP00749HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0333
Supporting Reference Compounds
151
E-value
259.16
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0437
Supporting Reference Compounds
173
E-value
340.279
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0366
Supporting Reference Compounds
141
E-value
284.85
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00743Bos taurusPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.291 Low confidence
Statistical Significance
0.0094
Supporting Reference Compounds
38
E-value
73.4118
Promotilin structureClick to view 3D structurePromotilinP12872HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.266 Low confidence
Statistical Significance
0.0018
Supporting Reference Compounds
1
E-value
14.1686
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0466
Supporting Reference Compounds
129
E-value
362.466
Cruzipain structureClick to view 3D structureCruzipainP25779Trypanosoma cruziPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0276
Supporting Reference Compounds
65
E-value
214.942
Click to view 3D structureTransmembrane protease serine 6Q8IU80HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.28 Low confidence
Statistical Significance
0.0206
Supporting Reference Compounds
18
E-value
160.369
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.303
Statistical Significance
0.3981
Supporting Reference Compounds
1130
E-value
3098.87
Cathepsin L2 structureClick to view 3D structureCathepsin L2O60911HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0091
Supporting Reference Compounds
32
E-value
70.5314
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP03952HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.286 Low confidence
Statistical Significance
0.072
Supporting Reference Compounds
158
E-value
560.359
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.294 Low confidence
Statistical Significance
0.5547
Supporting Reference Compounds
1498
E-value
4318.61
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.269 Low confidence
Statistical Significance
0.2214
Supporting Reference Compounds
532
E-value
1723.43
Beta sliding clamp structureClick to view 3D structureBeta sliding clampP0A988Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.248 Low confidence
Statistical Significance
0.0042
Supporting Reference Compounds
1
E-value
32.7745
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available