compound 5d [PMID: 31335136]   

GtoPdb Ligand ID: 10441

Synonyms: Example 59 [WO2018121550]
Compound class: Synthetic organic
Comment: Compound 5d is a potent, 4-methylquinazoline-based pan-PI3K inhibitor [1]. It is one of the examples claimed in patent WO2018121550A1 from the Institute of Pharmaceutical Research, Chinese Academy of Medical Sciences [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 120.91
Molecular weight 542.14
XLogP 3.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1cc(OCC2(C)COC2)c2c(c1)c(C)ncn2
Isomeric SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1cc(OCC2(C)COC2)c2c(c1)c(C)ncn2
InChI InChI=1S/C26H24F2N4O5S/c1-15-19-6-16(8-22(24(19)31-14-30-15)37-13-26(2)11-36-12-26)17-7-21(25(35-3)29-10-17)32-38(33,34)23-5-4-18(27)9-20(23)28/h4-10,14,32H,11-13H2,1-3H3
InChI Key CPUXOJVJEJZOSP-UHFFFAOYSA-N
References
1. Lin S, Jin J, Liu Y, Tian H, Zhang Y, Fu R, Zhang J, Wang M, Du T, Ji M et al.. (2019)
Discovery of 4-Methylquinazoline Based PI3K Inhibitors for the Potential Treatment of Idiopathic Pulmonary Fibrosis.
J. Med. Chem., 62 (19): 8873-8879. [PMID:31335136]
2. Xu H, Chen X, Lin S, Ji M, Jin J, Wu D, Wang C, Lu Y. (2018)
Quinazoline compound and preparation method, application, and pharmaceutical compostion thereof.
Patent number: WO2018121550A1. Assignee: Institute of Pharmaceutical Research, Chinese Academy of Medical Sciences. Priority date: 26/12/2016. Publication date: 05/07/2018.