Valsartan (CED0002052)

Record Information
Version1.0
Creation Date2016-05-22 03:48:00 UTC
Update Date2026-08-22 03:46:14 UTC
Accession NumberCHEM016932
Identification
Common NameValsartan
ClassSmall Molecule
Description
Valsartan is an organic compound with the formula $\text{C}_{24}\text{H}_{29}\text{N}_5\text{O}_3$ and an average molecular weight of 435.53 g/mol. Valsartan belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It acts as an antagonist of the Type-1 angiotensin II receptor (AGTR1). The compound is used as a treatment for essential hypertension (PMC4559490), hypertension (PMC7175553), coronary artery disease (PMC7175553), myocardial infarction (PMC7175553), and atrial fibrillation (PMC7175553). Conversely, it is associated with an increase in myocardial infarction (PMC7175553). Valsartan has been found in or released from 60 recorded sources. These include drinking water and water supply sources such as bottled water, tap water, desalinated water, and drinking water, as well as aquatic systems and sediments including freshwater, seawater, surface water, and groundwater. Other sources include food, food processing and cookware—specifically the processing of meats, processing of fish, preparation of malt, preparation of wine or sparkling wine, and fermentation processes for beer—and household cleaning and consumer products such as bleaching agents, ash trays, other smoking requisites, non electric simulated smoking devices, and cigar cigarettes. It is also found in building and construction materials, including floors, ceilings, fencing, ladders, and waterproofing sprays, and electrical and electronic equipment, including antennas, amplifiers, coils, auxiliary devices, and colour television systems, among 14 more. Recorded routes of exposure include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
(2R)-3-Methyl-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)butanoateGenerator
Chemical FormulaC24H29N5O3
Average Molecular Mass435.528 g/mol
Monoisotopic Mass435.227 g/mol
CAS Registry Number137862-53-4
IUPAC Name(2R)-3-methyl-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)butanoic acid
Traditional Name(2R)-3-methyl-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)butanoic acid
SMILES[H][C@](C(C)C)(N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)C(=O)CCCC)C(O)=O
InChI IdentifierInChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m1/s1
InChI KeyACWBQPMHZXGDFX-JOCHJYFZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • Biphenyl
  • Phenyltetrazole
  • Monocyclic benzene moiety
  • N-acyl-amine
  • Benzenoid
  • Azole
  • Tertiary carboxylic acid amide
  • Tetrazole
  • Heteroaromatic compound
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.023 g/LALOGPS
logP3.68ALOGPS
logP5.27ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)4.37ChemAxon
pKa (Strongest Basic)-0.64ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area112.07 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity134.77 m³·mol⁻¹ChemAxon
Polarizability47.1 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-1055900000-71633e9ccff4a2e3fddfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-3089200000-21a5c13b314fa930073eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-4293000000-5b414a2cac94b4c0bad5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000x-0009600000-4157b99813121a9c94eaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f8c-1119200000-f3f0fc40c02029f25882Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00xu-5906000000-9ea0192d8fb20dac6ee7Not 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
2350.0Log mg/kg[1300:4200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
hypertensionis_treatment_forNot AvailablePMC7175553
myocardial infarctionassociated_withincreasePMC7175553
myocardial infarctionis_treatment_forNot AvailablePMC7175553
coronary artery diseaseis_treatment_forNot AvailablePMC7175553
atrial fibrillationis_treatment_forNot AvailablePMC7175553
essential hypertensionis_treatment_forNot AvailablePMC4559490
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
233BrushesPersonal care & cosmeticsNot Available
296Angiotensin ii receptor blockers (arbs)Healthcare, pharmaceuticals & veterinary productsNot Available
298Lipid modifying agentsHealthcare, pharmaceuticals & veterinary productsNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
495CeilingsBuilding & ConstructionNot Available
496FencingBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
498LaddersBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
509Colour Television SystemsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
532SelectorsElectrical & Electronic EquipmentNot Available
533Sparking PlugsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
554Ash TraysHousehold cleaning & consumer productsNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
584BuoysMarine, shipping & aquacultureNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
598Fertiliser DistributorsAgriculture & land managementNot Available
601Lawn MowersAgriculture & land managementNot Available
620Card GamesRecreation & sports surfacesNot Available
624Merry Go RoundsRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
637Collar StudsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
644Hook Or Eye FastenersTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
654Sleeve LinksTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
656Snap FastenersTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
663Sanitary EquipmentWastewater, sanitation & biosolidsNot Available
Pathways
3 pathways
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureType-1 angiotensin II receptor BP29089Rattus norvegicusPredicted (SEA)3.97031
Type-1 angiotensin II receptor structureClick to view 3D structureType-1 angiotensin II receptorP30556HumansPredicted (SEA)9.9647
Click to view 3D structureType-1 angiotensin II receptor AP25095Rattus norvegicusPredicted (SEA)3.34752
Type-2 angiotensin II receptor structureClick to view 3D structureType-2 angiotensin II receptorP50052HumansPredicted (SEA)5.2159
Click to view 3D structureType-1 angiotensin II receptorP34976Oryctolagus cuniculusPredicted (SEA)8.64126
Click to view 3D structureType-1 angiotensin II receptorP25104Bos taurusPredicted (SEA)7.55137
Click to view 3D structureAngiotensinogenP01015Rattus norvegicusPredicted (SEA)4.35956
Click to view 3D structureLeukotriene B4 receptor 2Q9JJL9Mus musculusPredicted (SEA)1.24559
Click to view 3D structureType-2 angiotensin II receptorP35351Rattus norvegicusPredicted (SEA)10.5875
Click to view 3D structureGrowth hormone secretagogue receptor type 1Q95254Sus scrofaPredicted (SEA)5.52729
Click to view 3D structureLeukotriene B4 receptor 2Q9NPC1HumansPredicted (SEA)2.56902
Click to view 3D structureType-1 angiotensin II receptorQ9WV26Cavia porcellusPredicted (SEA)8.09632
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)24.5225
Neprilysin structureClick to view 3D structureNeprilysinP08473HumansPredicted (SEA)84.7
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)1043.18
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)797.02
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)212.918
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)480.33
Macrophage metalloelastase structureClick to view 3D structureMacrophage metalloelastaseP39900HumansPredicted (SEA)278.311
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)378.036
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)2262.45
Click to view 3D structureProtein-glutamine gamma-glutamyltransferaseQ7M0F8Cavia porcellusPredicted (SEA)14.0907
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)394.384
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)552.496
Click to view 3D structureChemerin-like receptor 1P97468Mus musculusPredicted (SEA)3.19182
Concentrations
StatusValueUnitSample LocationReference
Detected and Quantified2100ng/LBioggio,Lugano
Detected and Quantified2900ng/LBussigny-prés-Lausanne
Detected and Quantified1600ng/LHallau,Klettgau
Detected and Quantified620ng/LThal,Altenrhein
Detected and Quantified1700ng/LUetendorf,Thun
Detected and Quantified1600ng/LVernier,Aïre
Detected and Quantified2200ng/LWerdhölzli,Zürich
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID5284633
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References