buparlisib

Ligand id: 7878

Name: buparlisib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 89.63
Molecular weight 410.17
XLogP 1.4
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Brachmann SM, Kleylein-Sohn J, Gaulis S, Kauffmann A, Blommers MJ, Kazic-Legueux M, Laborde L, Hattenberger M, Stauffer F, Vaxelaire J et al.. (2012)
Characterization of the mechanism of action of the pan class I PI3K inhibitor NVP-BKM120 across a broad range of concentrations.
Mol. Cancer Ther.11 (8): 1747-57. [PMID:22653967]
2. Burger MT, Pecchi S, Wagman A, Ni ZJ, Knapp M, Hendrickson T, Atallah G, Pfister K, Zhang Y, Bartulis S et al.. (2011)
Identification of NVP-BKM120 as a Potent, Selective, Orally Bioavailable Class I PI3 Kinase Inhibitor for Treating Cancer.
ACS Med Chem Lett2 (10): 774-9. [PMID:24900266]
3. Maira SM, Pecchi S, Huang A, Burger M, Knapp M, Sterker D, Schnell C, Guthy D, Nagel T, Wiesmann M et al.. (2012)
Identification and characterization of NVP-BKM120, an orally available pan-class I PI3-kinase inhibitor.
Mol. Cancer Ther.11 (2): 317-28. [PMID:22188813]
4. Willemsen-Seegers N, Uitdehaag JC, Prinsen MB, de Vetter JR, de Man J, Sawa M, Kawase Y, Buijsman RC, Zaman GJ. (2016)
Compound Selectivity and Target Residence Time of Kinase Inhibitors Studied with Surface Plasmon Resonance.
J. Mol. Biol.,  [Epub ahead of print]. [PMID:28043854]