compound 41 [PMID: 31855425]   Click here for help

GtoPdb Ligand ID: 10598

PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 41 is a structurally novel, potent, selective and orally bioavailable PI3Kδ inhibitor [1]. Results from this inhibitor optimisation study suggest that off-target inhibition of Vps34 is associated with in vivo toxicity in a rat PK model.
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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 11
Topological polar surface area 126.06
Molecular weight 535.2
XLogP 0.78
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COCCS(=O)(=O)Nc1cc(cnc1OC)c1cc(OCC2OCCN(C2)C2COC2)c2c(c1)COC2
Isomeric SMILES COCCS(=O)(=O)Nc1cc(cnc1OC)c1cc(OC[C@@H]2OCCN(C2)C2COC2)c2c(c1)COC2
InChI InChI=1S/C25H33N3O8S/c1-31-5-6-37(29,30)27-23-8-18(10-26-25(23)32-2)17-7-19-12-33-16-22(19)24(9-17)36-15-21-11-28(3-4-35-21)20-13-34-14-20/h7-10,20-21,27H,3-6,11-16H2,1-2H3/t21-/m1/s1
InChI Key ZWPJBXLFZFLGMV-OAQYLSRUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(R)-2-Methoxy-N-(2-methoxy-5-(7-((4-(oxetan-3-yl)morpholin-2-yl)methoxy)-1,3-dihydroisobenzofuran-5-yl)pyridin-3-yl)ethanesulfonamide
Database Links Click here for help
GtoPdb PubChem SID 404859045
RCSB PDB Ligand NQ5
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