Ligand id: 7888

Name: apitolisib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 162.07
Molecular weight 498.22
XLogP -0.99
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Cantley LC. (2002)
The phosphoinositide 3-kinase pathway.
Science, 296 (5573): 1655-7. [PMID:12040186]
2. Guertin DA, Sabatini DM. (2007)
Defining the role of mTOR in cancer.
Cancer Cell, 12 (1): 9-22. [PMID:17613433]
3. Heckerling PS, Leikin JB, Maturen A, Terzian CG, Segarra DP. (1990)
Screening hospital admissions from the emergency department for occult carbon monoxide poisoning.
Am J Emerg Med, 8 (4): 301-4. [PMID:2094235]
4. Laplante M, Sabatini DM. (2009)
mTOR signaling at a glance.
J. Cell. Sci., 122 (Pt 20): 3589-94. [PMID:19812304]
5. Sutherlin DP, Bao L, Berry M, Castanedo G, Chuckowree I, Dotson J, Folks A, Friedman L, Goldsmith R, Gunzner J et al.. (2011)
Discovery of a potent, selective, and orally available class I phosphatidylinositol 3-kinase (PI3K)/mammalian target of rapamycin (mTOR) kinase inhibitor (GDC-0980) for the treatment of cancer.
J. Med. Chem., 54 (21): 7579-87. [PMID:21981714]
6. Vanhaesebroeck B, Guillermet-Guibert J, Graupera M, Bilanges B. (2010)
The emerging mechanisms of isoform-specific PI3K signalling.
Nat. Rev. Mol. Cell Biol., 11 (5): 329-41. [PMID:20379207]
7. Willemsen-Seegers N, Uitdehaag JCM, Prinsen MBW, de Vetter JRF, de Man J, Sawa M, Kawase Y, Buijsman RC, Zaman GJR. (2017)
Compound Selectivity and Target Residence Time of Kinase Inhibitors Studied with Surface Plasmon Resonance.
J. Mol. Biol., 429 (4): 574-586. [PMID:28043854]