Purvalanol A (CED0011055)

Record Information
Version1.0
Creation Date2026-04-05 10:58:34 UTC
Update Date2026-08-20 03:54:30 UTC
Accession NumberCHEM099692
Identification
Common NamePurvalanol A
ClassSmall Molecule
Description
Purvalanol A is an organoheterocyclic compound with the formula $\text{C}_{19}\text{H}_{25}\text{ClN}_6\text{O}$ and an average molecular weight of 388.90 g/mol. Purvalanol A belongs to the purines and purine derivatives, a subclass of imidazopyrimidines within the organic compounds. This compound is found in or released from six recorded sources, including household items such as key rings, building and construction materials like ladders, and electrical and electronic equipment, specifically relays, antennas, line transmission systems, and amplifiers. Regarding its biological activity, Purvalanol A acts as an inhibitor for five recorded protein targets, including Casein kinase I isoform gamma-3 (CSNK1G3), Ribosomal protein S6 kinase alpha-1 (RPS6KA1), Cyclin-dependent kinase 1 (CDK1), Proto-oncogene tyrosine-protein kinase Src (SRC), and one other protein. In terms of health effects, the compound is associated with arthritis (PMC11382499).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC19H25ClN6O
Average Molecular Mass388.900 g/mol
Monoisotopic Mass388.178 g/mol
CAS Registry Number212844-53-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)[C@H](CO)NC1=NC2=C(N=CN2C(C)C)C(NC2=CC(Cl)=CC=C2)=N1
InChI IdentifierInChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
InChI KeyPMXCMJLOPOFPBT-HNNXBMFYSA-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 Spectrumsplash10-0079-0009000000-7c53b63868c455ef8df0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00ba-1009000000-1cf17547281d5a9df918Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0392000000-4414521d0ce8dffb714bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0119000000-0d7b87f967752bee6f70Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-102i-0229000000-08999996f1b7d1e6c683Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fb9-1932000000-2660634608060df4bf1aNot 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
245.0Log mg/kg[140:440]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
arthritisassociated_withNot AvailablePMC11382499
Exposure Sources
Source IDSourceSectorReference
498LaddersBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
573Key RingsHousehold itemsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
630ToysRecreation & sports surfacesNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCdc2Q17066Patiria pectiniferaPredicted (SEA)0.0778492
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)4.43741
Cyclin-dependent kinase 2 structureClick to view 3D structureCyclin-dependent kinase 2P24941HumansPredicted (SEA)5.52729
Cyclin-dependent kinase 1 structureClick to view 3D structureCyclin-dependent kinase 1P06493HumansPredicted (SEA)5.13805
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)7.70707
Insulin receptor structureClick to view 3D structureInsulin receptorP06213HumansPredicted (SEA)9.809
Click to view 3D structureCyclin-dependent kinase 1P00546Saccharomyces cerevisiae S288cPredicted (SEA)0.0778492
Mitogen-activated protein kinase 3 structureClick to view 3D structureMitogen-activated protein kinase 3P27361HumansPredicted (SEA)1.08989
Cyclin-dependent kinase 4 structureClick to view 3D structureCyclin-dependent kinase 4P11802HumansPredicted (SEA)7.62922
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)56.5185
Click to view 3D structureG2/mitotic-specific cyclin-BP18063Asterina pectiniferaPredicted (SEA)0.311397
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)22.5763
Serine/threonine-protein kinase PAK 4 structureClick to view 3D structureSerine/threonine-protein kinase PAK 4O96013HumansPredicted (SEA)24.4447
Casein kinase I isoform delta structureClick to view 3D structureCasein kinase I isoform deltaP48730HumansPredicted (SEA)23.3548
Click to view 3D structureCyclin-dependent kinase 5Q02399Bos taurusPredicted (SEA)0.856341
Cyclin-dependent kinase 7 structureClick to view 3D structureCyclin-dependent kinase 7P50613HumansPredicted (SEA)17.9053
Cyclin-dependent kinase 9 structureClick to view 3D structureCyclin-dependent kinase 9P50750HumansPredicted (SEA)20.1629
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)12.0666
Dual specificity protein kinase CLK2 structureClick to view 3D structureDual specificity protein kinase CLK2P49760HumansPredicted (SEA)40.0145
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)36.0442
Casein kinase I isoform alpha structureClick to view 3D structureCasein kinase I isoform alphaP48729HumansPredicted (SEA)34.2537
Protein kinase C gamma type structureClick to view 3D structureProtein kinase C gamma typeP05129HumansPredicted (SEA)26.858
BDNF/NT-3 growth factors receptor structureClick to view 3D structureBDNF/NT-3 growth factors receptorQ16620HumansPredicted (SEA)59.3211
Casein kinase I isoform epsilon structureClick to view 3D structureCasein kinase I isoform epsilonP49674HumansPredicted (SEA)13.2344
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)88.1253
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available