duvelisib

Ligand id: 7795

Name: duvelisib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 86.8
Molecular weight 416.12
XLogP 4.95
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Ren P, Yi Liu, Wilson TE, Li L, Chan K, Rommel C. (2012)
Substituted isoquinolin-1(2H)-ones, and methods of use thereof.
Patent number: US8193182. Assignee: Intellikine, Inc.. Priority date: 04/01/2008. Publication date: 05/06/2012.
2. 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]
3. Winkler DG, Faia KL, DiNitto JP, Ali JA, White KF, Brophy EE, Pink MM, Proctor JL, Lussier J, Martin CM et al.. (2013)
PI3K-δ and PI3K-γ inhibition by IPI-145 abrogates immune responses and suppresses activity in autoimmune and inflammatory disease models.
Chem. Biol.20 (11): 1364-74. [PMID:24211136]