ZSTK474   Click here for help

GtoPdb Ligand ID: 7965

Synonyms: TCMDC-137004 | ZSTK 474 | ZSTK-474
PDB Ligand
Compound class: Synthetic organic
Comment: ZSTK474 is a novel orally bioavailable inhibitor of phosphoinositide 3-kinase (PI3K) that strongly inhibits cancer cell proliferation [1,3].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 80.91
Molecular weight 417.17
XLogP 2.72
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES FC(c1nc2c(n1c1nc(nc(n1)N1CCOCC1)N1CCOCC1)cccc2)F
Isomeric SMILES FC(c1nc2c(n1c1nc(nc(n1)N1CCOCC1)N1CCOCC1)cccc2)F
InChI InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
1. Anzai K, Sekine-Suzuki E, Ueno M, Okamura M, Yoshimi H, Dan S, Yaguchi S, Enami J, Yamori T, Okayasu R. (2011)
Effectiveness of combined treatment using X-rays and a phosphoinositide 3-kinase inhibitor, ZSTK474, on proliferation of HeLa cells in vitro and in vivo.
Cancer Sci, 102 (6): 1176-80. [PMID:21352422]
2. Wu P, Hu Y. (2012)
Small molecules targeting phosphoinositide 3-kinases.
Medchemcomm, 3 (11): 1337-1355. DOI: 10.1039/C2MD20044A
3. Yaguchi S, Fukui Y, Koshimizu I, Yoshimi H, Matsuno T, Gouda H, Hirono S, Yamazaki K, Yamori T. (2006)
Antitumor activity of ZSTK474, a new phosphatidylinositol 3-kinase inhibitor.
J Natl Cancer Inst, 98 (8): 545-56. [PMID:16622124]