alpelisib   Click here for help

GtoPdb Ligand ID: 7955

Synonyms: BYL 719 | BYL-719 | NVP-BYL719 | Piqray® | Vijoice®
Approved drug PDB Ligand
alpelisib is an approved drug (FDA (2019),EMA (2020))
Compound class: Synthetic organic
Comment: Alpelisib is an orally bioavailable phosphatidylinositol 3-kinase (PI3K) inhibitor that exhibits antineoplastic activity. It is selective for the α isoform (PIK3CA). It was the first PIK3CA inhibitor to be approved for the treatment of breast cancer.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 129.45
Molecular weight 441.14
XLogP 1.82
No. Lipinski's rules broken 0
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Canonical SMILES NC(=O)C1CCCN1C(=O)Nc1nc(c(s1)c1ccnc(c1)C(C(F)(F)F)(C)C)C
Isomeric SMILES NC(=O)[C@@H]1CCCN1C(=O)Nc1nc(c(s1)c1ccnc(c1)C(C(F)(F)F)(C)C)C
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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2019),EMA (2020))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9833 alpelisib
Synonyms Click here for help
BYL 719 | BYL-719 | NVP-BYL719 | Piqray® | Vijoice®
Database Links Click here for help
CAS Registry No. 1217486-61-7
ChEMBL Ligand CHEMBL2396661
DrugCentral Ligand 5328
GtoPdb PubChem SID 249565638
PubChem CID 56649450
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UniChem Compound Search for chemical match using the InChIKey STUWGJZDJHPWGZ-LBPRGKRZSA-N
UniChem Connectivity Search for chemical match using the InChIKey STUWGJZDJHPWGZ-LBPRGKRZSA-N