Alpelisib (CED0004196)

Record Information
Version1.0
Creation Date2026-04-14 18:33:52 UTC
Update Date2026-08-20 03:19:46 UTC
SynCED IDCED0004196
Secondary Accession Numbers
  • CHEM131438
Identification
Common NameAlpelisib
ClassSmall Molecule
Description
Alpelisib is an organic compound with the chemical formula C19H22F3N5O2S and an average molecular weight of 441.47 g/mol. Alpelisib belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. The compound is associated with two recorded sources: electric hearing aids within electrical and electronic equipment, and antineoplastic agents within healthcare, pharmaceuticals, and veterinary products. The recorded route of exposure for this substance is oral. In terms of biological activity, alpelisib interacts with seven recorded protein targets. It acts as an inhibitor or modulator of the phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PIK3CA), the phosphatidylinositol 3-kinase regulatory subunit beta (PIK3R2), the phosphatidylinositol 3-kinase regulatory subunit alpha (PIK3R1), and the phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (PIK3CB), as well as three other proteins.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC19H22F3N5O2S
Average Molecular Mass441.470 g/mol
Monoisotopic Mass441.145 g/mol
CAS Registry Number1217486-61-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=C(SC(NC(=O)N2CCC[C@H]2C(N)=O)=N1)C1=CC(=NC=C1)C(C)(C)C(F)(F)F
InChI IdentifierInChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
InChI KeySTUWGJZDJHPWGZ-LBPRGKRZSA-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 Roles
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 Spectrumsplash10-0006-0201900000-3ba38041d89d58e8e3eaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00tb-9515400000-b5ce469d05341ac9a656Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-9210000000-52cf00cddaeb2e2d5ae3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0213900000-fab0187d73e75cd7a7e0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0h4p-4529400000-b7796690ee7398d12382Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9521000000-0675fc1e482e559502e2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0002900000-fb6c3163f1358d5eea15Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-1009400000-e7af373137add0d56e35Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052b-7039000000-00ff633c4f392c4931dfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fbc-0109500000-1ac3f83176b0ed041bedNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-3129500000-7e8156a03fb4d90df880Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9081000000-5ca2c9475686ff806d7fNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2031.0 Log mg/kg [1100:3600]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
cancerNot AvailableNot AvailableCancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.PMC7809097 , PMC7809097
breast cancerNot AvailableNot AvailableA breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)PMC7809097 , PMC7719807
Exposure Sources
Source IDSourceSectorReference
CEDs000358Antineoplastic agents?Antineoplastic agents are a class of synthetic chemicals used primarily in the treatment of cancer.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000516Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.Electrical & Electronic EquipmentPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
Pathways
1 pathwayPathway Source: PathBank
Alpelisib Drug Metabolism Action Pathway
Alpelisib Drug Metabolism Action Pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoformP42336HumansPredicted (SEA)
Prediction Confidence Score
0.754
Applicability Domain
1.0
Statistical Significance
4.00e-05
Supporting Reference Compounds
536
E-value
0.311397
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoformO00329HumansPredicted (SEA)
Prediction Confidence Score
0.743
Applicability Domain
1.0
Statistical Significance
8.00e-05
Supporting Reference Compounds
459
E-value
0.622794
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformP48736HumansPredicted (SEA)
Prediction Confidence Score
0.743
Applicability Domain
1.0
Statistical Significance
4.00e-05
Supporting Reference Compounds
450
E-value
0.311397
Click to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoformP42338HumansPredicted (SEA)
Prediction Confidence Score
0.743
Applicability Domain
1.0
Statistical Significance
4.00e-05
Supporting Reference Compounds
372
E-value
0.311397
Click to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoformQ9Z1L0Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.647
Applicability Domain
1.0
Statistical Significance
2.00e-05
Supporting Reference Compounds
15
E-value
0.155698
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.61
Applicability Domain
1.0
Statistical Significance
9.10e-04
Supporting Reference Compounds
1538
E-value
7.08428
Phosphatidylinositol 4-kinase beta structureClick to view 3D structurePhosphatidylinositol 4-kinase betaQ9UBF8HumansPredicted (SEA)
Prediction Confidence Score
0.507
Applicability Domain
1.0
Statistical Significance
5.80e-04
Supporting Reference Compounds
184
E-value
4.51525
Serine/threonine-protein kinase mTOR structureClick to view 3D structureSerine/threonine-protein kinase mTORP42345HumansPredicted (SEA)
Prediction Confidence Score
0.5
Applicability Domain
1.0
Statistical Significance
0.0028
Supporting Reference Compounds
403
E-value
21.4864
Phosphatidylinositol 3-kinase catalytic subunit type 3 structureClick to view 3D structurePhosphatidylinositol 3-kinase catalytic subunit type 3Q8NEB9HumansPredicted (SEA)
Prediction Confidence Score
0.468
Applicability Domain
1.0
Statistical Significance
7.80e-04
Supporting Reference Compounds
95
E-value
6.07224
DNA-dependent protein kinase catalytic subunit structureClick to view 3D structureDNA-dependent protein kinase catalytic subunitP78527HumansPredicted (SEA)
Prediction Confidence Score
0.424
Applicability Domain
1.0
Statistical Significance
0.0022
Supporting Reference Compounds
219
E-value
16.8154
Cyclin-G-associated kinase structureClick to view 3D structureCyclin-G-associated kinaseO14976HumansPredicted (SEA)
Prediction Confidence Score
0.403
Applicability Domain
1.0
Statistical Significance
0.0061
Supporting Reference Compounds
180
E-value
47.1766
Click to view 3D structurePhosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit betaO00750HumansPredicted (SEA)
Prediction Confidence Score
0.387
Applicability Domain
0.606
Statistical Significance
0.003
Supporting Reference Compounds
138
E-value
23.5883
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.383
Applicability Domain
0.663
Statistical Significance
0.0114
Supporting Reference Compounds
553
E-value
88.9038
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha structureClick to view 3D structurePhosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alphaO00443HumansPredicted (SEA)
Prediction Confidence Score
0.373
Applicability Domain
0.606
Statistical Significance
5.90e-04
Supporting Reference Compounds
38
E-value
4.5931
Serine/threonine-protein kinase ATR structureClick to view 3D structureSerine/threonine-protein kinase ATRQ13535HumansPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
1.0
Statistical Significance
0.0022
Supporting Reference Compounds
65
E-value
16.8933
Serine-protein kinase ATM structureClick to view 3D structureSerine-protein kinase ATMQ13315HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
1.0
Statistical Significance
0.0024
Supporting Reference Compounds
64
E-value
18.7617
Click to view 3D structurecAMP-dependent protein kinase catalytic subunit gammaP22612HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
1.0
Statistical Significance
9.00e-05
Supporting Reference Compounds
14
E-value
0.700643
Cellular tumor antigen p53 structureClick to view 3D structureCellular tumor antigen p53P04637HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
1.0
Statistical Significance
1.00e-05
Supporting Reference Compounds
8
E-value
0.0778492
Serine/threonine-protein kinase 17A structureClick to view 3D structureSerine/threonine-protein kinase 17AQ9UEE5HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.363
Statistical Significance
0.0521
Supporting Reference Compounds
498
E-value
405.828
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma structureClick to view 3D structurePhosphatidylinositol 3-kinase C2 domain-containing subunit gammaO75747HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.333
Statistical Significance
0.0114
Supporting Reference Compounds
91
E-value
88.6703
Click to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoformQ9JHG7Mus musculusPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.307
Statistical Significance
8.70e-04
Supporting Reference Compounds
23
E-value
6.77288
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.616
Statistical Significance
0.0728
Supporting Reference Compounds
497
E-value
566.742
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.616
Statistical Significance
0.0464
Supporting Reference Compounds
317
E-value
361.065
Cyclin-dependent kinase 9 structureClick to view 3D structureCyclin-dependent kinase 9P50750HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.358
Statistical Significance
0.0702
Supporting Reference Compounds
426
E-value
546.19
Phosphatidylinositol 4-kinase alpha structureClick to view 3D structurePhosphatidylinositol 4-kinase alphaP42356HumansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.304
Statistical Significance
0.0019
Supporting Reference Compounds
35
E-value
14.8692
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform structureClick to view 3D structurePhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoformP42336HumansKnownNot Available
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available