Ligand id: 7955

Name: alpelisib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 129.45
Molecular weight 441.14
XLogP 3.13
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Furet P, Guagnano V, Fairhurst RA, Imbach-Weese P, Bruce I, Knapp M, Fritsch C, Blasco F, Blanz J, Aichholz R et al.. (2013)
Discovery of NVP-BYL719 a potent and selective phosphatidylinositol-3 kinase alpha inhibitor selected for clinical evaluation.
Bioorg Med Chem Lett., 23 (13): 3741-8. [PMID:23726034]
2. Garcia PD, Langowski JL, Holash J, Burger M, Zang R, Zavorotinskaya T, Fanton C, Saci A, Growney J, Vanasse KG. (2013)
The Pan-PIM Kinase Inhibitor LGH447 Shows Activity In PIM2-Dependent Multiple Myeloma and In AML Models.
Blood, 122 (21): 1666.