Dolutegravir (CED0002997)

Record Information
Version1.0
Creation Date2026-04-06 04:19:35 UTC
Update Date2026-08-20 05:12:36 UTC
Accession NumberCHEM117478
Identification
Common NameDolutegravir
ClassSmall Molecule
Description
Dolutegravir is an organic compound with the formula C20H19F2N3O5 and an average molecular weight of 419.38 g/mol. Dolutegravir belongs to the pyridinecarboxylic acids and derivatives, a subclass of pyridines and derivatives within the organic compounds. This compound is recorded as being found in or released from healthcare, pharmaceuticals, and veterinary products, specifically as an antiviral. The recorded route of exposure for this substance is oral. In terms of biological activity, dolutegravir acts upon two recorded protein targets: the Gag-Pol polyprotein (gag-pol) and as an inhibitor/modulator of the Gag-Pol polyprotein.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H19F2N3O5
Average Molecular Mass419.385 g/mol
Monoisotopic Mass419.129 g/mol
CAS Registry Number1051375-16-6
IUPAC NameNot Available
Traditional NameNot Available
SMILES[H][C@]12CN3C=C(C(=O)NCC4=C(F)C=C(F)C=C4)C(=O)C(O)=C3C(=O)N1[C@H](C)CCO2
InChI IdentifierInChI=1S/C20H19F2N3O5/c1-10-4-5-30-15-9-24-8-13(17(26)18(27)16(24)20(29)25(10)15)19(28)23-7-11-2-3-12(21)6-14(11)22/h2-3,6,8,10,15,27H,4-5,7,9H2,1H3,(H,23,28)/t10-,15+/m1/s1
InChI KeyRHWKPHLQXYSBKR-BMIGLBTASA-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 Spectrumsplash10-00di-0220900000-f5ee652a9b5f2988ca33Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0970400000-89e149d22c78928490c7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-2920000000-9cc47858b61d34a6382eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0141900000-13d9aaaeec908f8a7cc2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0391100000-8ab885f842871ac487dcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-4920000000-718dce91be388850e504Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2584.0Log mg/kg[1500:4600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
351AntiviralsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
2 pathways
Dolutegravir Action Pathway
Dolutegravir Action Pathway
Dolutegravir Drug Metabolism Action Pathway
Dolutegravir Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Solute carrier family 22 member 2 structureClick to view 3D structureSolute carrier family 22 member 2O15244HumansPredicted (SEA)0.0778492
Click to view 3D structureGag-Pol polyproteinQ7ZJM1Human immunodeficiency virus 1Predicted (SEA)6.77288
Click to view 3D structureIntegraseT1QYY3Human immunodeficiency virus 1Predicted (SEA)0.389246
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)73.2561
Reverse transcriptase/RNaseH structureClick to view 3D structureReverse transcriptase/RNaseHQ72547Human immunodeficiency virus 1Predicted (SEA)15.1027
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)54.1052
Click to view 3D structureSigma intracellular receptor 2Q5U3Y7Rattus norvegicusPredicted (SEA)47.7994
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)51.9254
Click to view 3D structureProtein NefP03406Human immunodeficiency virus 1Predicted (SEA)1.71268
Click to view 3D structureVesicular acetylcholine transporterQ62666Rattus norvegicusPredicted (SEA)5.13805
Click to view 3D structurePotassium channel subfamily K member 17Q96T54HumansPredicted (SEA)4.20386
Click to view 3D structureGlycoprotein GQ9IH62Henipavirus nipahensePredicted (SEA)2.88042
Click to view 3D structureHuman immunodeficiency virus type 2 integraseP89582Human immunodeficiency virus 2Predicted (SEA)0.233548
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)3104.55
3',5'-cyclic-AMP phosphodiesterase 4B structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4BQ07343HumansPredicted (SEA)227.943
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)4210.09
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)2692.65
Mitogen-activated protein kinase 14 structureClick to view 3D structureMitogen-activated protein kinase 14Q16539HumansPredicted (SEA)2476.46
Tyrosine-protein kinase Mer structureClick to view 3D structureTyrosine-protein kinase MerQ12866HumansPredicted (SEA)999.584
Serine/threonine-protein kinase PLK4 structureClick to view 3D structureSerine/threonine-protein kinase PLK4O00444HumansPredicted (SEA)2309.79
Mitogen-activated protein kinase 11 structureClick to view 3D structureMitogen-activated protein kinase 11Q15759HumansPredicted (SEA)1043.02
Tyrosine-protein kinase receptor UFO structureClick to view 3D structureTyrosine-protein kinase receptor UFOP30530HumansPredicted (SEA)1995.35
MAP kinase-activated protein kinase 2 structureClick to view 3D structureMAP kinase-activated protein kinase 2P49137HumansPredicted (SEA)2653.33
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)3147.21
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)4514.79
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available