Lenacapavir (CED0007866)

Record Information
Version1.0
Creation Date2026-04-14 20:24:05 UTC
Update Date2026-08-22 12:13:18 UTC
Accession NumberCHEM133274
Identification
Common NameLenacapavir
ClassSmall Molecule
Description
Lenacapavir is an organic compound with the chemical formula C39H32ClF10N7O5S2. Lenacapavir belongs to the phenethylamines, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 968.28 g/mol, Lenacapavir is a heavy molecule. This compound is utilized within healthcare, pharmaceuticals, and veterinary products as an antiviral. It acts as an inhibitor of the Gag-Pol polyprotein (gag-pol). Recorded exposure routes for this substance include oral and subcutaneous administration.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC39H32ClF10N7O5S2
Average Molecular Mass968.280 g/mol
Monoisotopic Mass967.144 g/mol
CAS Registry Number2189684-44-2
IUPAC NameNot Available
Traditional NameNot Available
SMILES[H][C@]12C[C@@]1([H])C(F)(F)C1=C2C(=NN1CC(=O)N[C@@H](CC1=CC(F)=CC(F)=C1)C1=NC(=CC=C1C1=CC=C(Cl)C2=C1N(CC(F)(F)F)N=C2NS(C)(=O)=O)C#CC(C)(C)S(C)(=O)=O)C(F)(F)F
InChI IdentifierInChI=1S/C39H32ClF10N7O5S2/c1-36(2,63(3,59)60)10-9-21-5-6-22(23-7-8-26(40)30-32(23)57(17-37(43,44)45)54-35(30)55-64(4,61)62)31(51-21)27(13-18-11-19(41)14-20(42)12-18)52-28(58)16-56-34-29(33(53-56)39(48,49)50)24-15-25(24)38(34,46)47/h5-8,11-12,14,24-25,27H,13,15-17H2,1-4H3,(H,52,58)(H,54,55)/t24-,25+,27-/m0/s1
InChI KeyBRYXUCLEHAUSDY-WEWMWRJBSA-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
SpectraNot Available
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
1799.0Log mg/kg[1000:3200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
351AntiviralsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureHuman immunodeficiency virus type 1 Gag proteinQ77YG1Human immunodeficiency virus 1Predicted (SEA)0.0778492
Click to view 3D structureStructural capsid proteinQ76129Human immunodeficiency virus 1Predicted (SEA)0.0778492
Click to view 3D structureProbable G-protein coupled receptor 139P0C0W8Rattus norvegicusPredicted (SEA)129.852
Click to view 3D structureMatrilysinQ10738Mus musculusPredicted (SEA)210.037
Matrilysin structureClick to view 3D structureMatrilysinP09237HumansPredicted (SEA)3102.76
Click to view 3D structureProstaglandin D2 receptorQ13258HumansPredicted (SEA)2769.8
Thromboxane A2 receptor structureClick to view 3D structureThromboxane A2 receptorP21731HumansPredicted (SEA)3049.28
Matrix metalloproteinase-14 structureClick to view 3D structureMatrix metalloproteinase-14P50281HumansPredicted (SEA)4137.92
Coagulation factor X structureClick to view 3D structureCoagulation factor XP00742HumansPredicted (SEA)4993.64
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7461.46
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)7401.83
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7537.91
Click to view 3D structureCholine-phosphate cytidylyltransferase AP49585HumansPredicted (SEA)338.099
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)7187.74
Prostaglandin E2 receptor EP2 subtype structureClick to view 3D structureProstaglandin E2 receptor EP2 subtypeP43116HumansPredicted (SEA)3597.41
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)4359.01
Nuclear receptor ROR-gamma structureClick to view 3D structureNuclear receptor ROR-gammaP51449HumansPredicted (SEA)3573.44
Cytochrome P450 2C8 structureClick to view 3D structureCytochrome P450 2C8P10632HumansPredicted (SEA)6648.95
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)7366.56
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)5941.76
Melanocortin receptor 4 structureClick to view 3D structureMelanocortin receptor 4P32245HumansPredicted (SEA)3403.49
Beta-secretase 1 structureClick to view 3D structureBeta-secretase 1P56817HumansPredicted (SEA)4735.33
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)7057.58
Prostaglandin E2 receptor EP3 subtype structureClick to view 3D structureProstaglandin E2 receptor EP3 subtypeP43115HumansPredicted (SEA)3961.44
Click to view 3D structureProstaglandin E2 receptor EP1 subtypeP34995HumansPredicted (SEA)3593.99
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available