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
Click here for structure editor
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
Classification
Compound class Synthetic organic
IUPAC Name
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]pyridin-3-yl]benzenesulfonamide
Synonyms
Example 59 [WO2018121550]
Database Links
GtoPdb PubChem SID 385612201
PubChem CID 135197617
Search Google for chemical match using the InChIKey CPUXOJVJEJZOSP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CPUXOJVJEJZOSP
Search UniChem for chemical match using the InChIKey CPUXOJVJEJZOSP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CPUXOJVJEJZOSP