compound 27 [PMID: 35834807]   Click here for help

GtoPdb Ligand ID: 12062

Compound class: Synthetic organic
Comment: This compound is a potent and selective inhibitor of the cancer therapeutic target, phosphoinositide-3-kinase α (PI3Kα) [1]. It is orally bioavailable and has a long half-life (>10h), and it mediates an anti-gastric cancer effect in vivo.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 115.66
Molecular weight 383.17
XLogP 1.1
No. Lipinski's rules broken 0
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Canonical SMILES Nc1oc2c(n1)cc(cc2)c1nc(nc(n1)N1CCOCC1)N1CCOCC1
Isomeric SMILES Nc1nc2cc(c3nc(N4CCOCC4)nc(N4CCOCC4)n3)ccc2o1
InChI InChI=1S/C18H21N7O3/c19-16-20-13-11-12(1-2-14(13)28-16)15-21-17(24-3-7-26-8-4-24)23-18(22-15)25-5-9-27-10-6-25/h1-2,11H,3-10H2,(H2,19,20)
1. Hou Y, Zhang F, Min W, Yuan K, Kuang W, Wang X, Zhu Y, Sun C, Xia F, Wang Y et al.. (2022)
Discovery of Novel Phosphoinositide-3-Kinase α Inhibitors with High Selectivity, Excellent Bioavailability, and Long-Acting Efficacy for Gastric Cancer.
J Med Chem, [Epub ahead of print]. DOI: 10.1021/acs.jmedchem.2c00549 [PMID:35834807]