ALPELISIB

Search structure
Trade Names:
Synonyms:
Status: Approved (2019)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: L01EM03
UNII: 08W5N2C97Q

Structure
InChI Key STUWGJZDJHPWGZ-LBPRGKRZSA-N
Smile Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChI
InChI=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

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22F3N5O2S
Molecular Weight 441.48
AlogP 3.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 101.21
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR PI3-kinase p110-alpha subunit inhibitor
Primary Target
phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit alpha
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 12.64
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKA family
- - 1990 - -
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase PIKK family Atypical protein kinase FRAP subfamily
- 1461-3000 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- - 4968 - -
Enzyme Transferase
- 1.7-200 - - 9.392-11.28
Enzyme
- 1.7-200 1990 - 9.392-11.28
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -9.06--6.97

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Breast Neoplasms 4 D001943 ClinicalTrials
Breast Neoplasms 4 D001943 ClinicalTrials
Neoplasms 4 D009369 ClinicalTrials
Endometrial Neoplasms 2 D016889 ClinicalTrials
Lymphedema 2 D008209 ClinicalTrials
Triple Negative Breast Neoplasms 2 D064726 ClinicalTrials
Head and Neck Neoplasms 2 D006258 ClinicalTrials
Ovarian Neoplasms 2 D010051 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Squamous Cell Carcinoma of Head and Neck 2 D000077195 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Uveal Melanoma 1 D000098943 ClinicalTrials
Multiple Myeloma 1 D009101 ClinicalTrials
Liver Diseases 1 D008107 ClinicalTrials
Pancreatic Neoplasms 1 D010190 ClinicalTrials
Esophageal Neoplasms 1 D004938 ClinicalTrials
Rectal Neoplasms 1 D012004 ClinicalTrials
Oropharyngeal Neoplasms 1 D009959 ClinicalTrials
Stomach Neoplasms 1 D013274 ClinicalTrials
Gastrointestinal Stromal Tumors 1 D046152 ClinicalTrials
Meningioma 1 D008579 ClinicalTrials
Oropharyngeal Neoplasms 1 D009959 ClinicalTrials

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
General disorders and administration site conditions
13.5
Gastrointestinal disorders
12.0
Investigations
12.0
Metabolism and nutrition disorders
12.0
Skin and subcutaneous tissue disorders
8.0
Endocrine disorders
6.5
Respiratory, thoracic and mediastinal disorders
6.0
Vascular disorders
6.0
Infections and infestations
5.5
Nervous system disorders
4.0
Cardiac disorders
3.0
Musculoskeletal and connective tissue disorders
2.5

Cross References

Resources Reference
CAS NUMBER 1217486-61-7
ChEBI 93752
ChEMBL CHEMBL2396661
DrugBank DB12015
DrugCentral 5328
EPA CompTox DTXSID70153355
FDA SRS 08W5N2C97Q
Guide to Pharmacology 7955
PDB 1LT
PubChem 56649450
SureChEMBL SCHEMBL1911869
ZINC ZINC000068198368
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