Aprocitentan (CED0015122)

Record Information
Version1.0
Creation Date2026-04-14 20:04:47 UTC
Update Date2026-08-19 14:33:03 UTC
Accession NumberCHEM132767
Identification
Common NameAprocitentan
ClassSmall Molecule
Description
Aprocitentan is an organic compound with the chemical formula C16H14Br2N6O4S. Aprocitentan belongs to the pyrimidines and pyrimidine derivatives, a subclass of diazines within the organic compounds. With an average molecular weight of 546.19 g/mol, Aprocitentan is a heavy molecule. This compound is utilized within healthcare, pharmaceuticals, and veterinary products as an antihypertensive agent, with oral administration as the recorded route of exposure. In terms of biological activity, Aprocitentan acts as an antagonist for two protein targets: the Endothelin-1 receptor (EDNRA) and the Endothelin receptor type B (EDNRB).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC16H14Br2N6O4S
Average Molecular Mass546.190 g/mol
Monoisotopic Mass543.916 g/mol
CAS Registry Number1103522-45-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESNS(=O)(=O)NC1=C(C(OCCOC2=NC=C(Br)C=N2)=NC=N1)C1=CC=C(Br)C=C1
InChI IdentifierInChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)
InChI KeyDKULOVKANLVDEA-UHFFFAOYSA-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
3596.0Log mg/kg[2000:6400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
289AntihypertensivesHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Endothelin-1 receptor structureClick to view 3D structureEndothelin-1 receptorP25101HumansPredicted (SEA)46.1646
Endothelin receptor type B structureClick to view 3D structureEndothelin receptor type BP24530HumansPredicted (SEA)18.606
Click to view 3D structureEndothelin-1 receptorQ29010Sus scrofaPredicted (SEA)60.3331
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)914.417
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)531.788
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)754.826
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)719.171
Click to view 3D structureTranslocator proteinP30536HumansPredicted (SEA)146.045
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)717.147
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)1158.47
Click to view 3D structureEndothelin-1 receptorP26684Rattus norvegicusPredicted (SEA)105.33
Click to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)175.316
Click to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)153.597
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)4187.04
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)4725.68
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)2193.17
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)1942.96
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)4147.34
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)5088.23
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)5142.49
MAP kinase-interacting serine/threonine-protein kinase 1 structureClick to view 3D structureMAP kinase-interacting serine/threonine-protein kinase 1Q9BUB5HumansPredicted (SEA)1814.9
Proto-oncogene tyrosine-protein kinase receptor Ret structureClick to view 3D structureProto-oncogene tyrosine-protein kinase receptor RetP07949HumansPredicted (SEA)4805.24
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)5161.33
Mast/stem cell growth factor receptor Kit structureClick to view 3D structureMast/stem cell growth factor receptor KitP10721HumansPredicted (SEA)4990.68
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)5601.95
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available