Drug repositioning targeting glutaminase reveals drug candidates for the treatment of Alzheimer’s disease patients

Table 3 Table displaying the features of memantine and candidate drugs that are considerable in medicinal chemistry for optimization, produced by SwissADME

Molecule	PubChem Compound identifier	Formula	PAINS #alerts	Brenk #alerts	Leadlikeness #violations	Synthetic accessibility
Mitoxantrone	4212	C22H28N4O6	2	1	2	3.61
Crizotinib	11626560	C21H22Cl2FN5O	0	1	2	3.77
Withaferin-a	265237	C28H38O6	0	1	2	6.83
Bortezomib	387447	C19H25BN4O4	0	1	2	3.61
Parbendazole	26596	C13H17N3O2	0	0	1	2.17
BRD-54343811	118911863	C18H18N2O3	0	2	0	2.29
SA-25547	5337366	C20H15FN4O	2	1	0	3.36
Memantine	4054	C12H21N	0	0	1	3.7

The lower number of alerts for the PAINS filter indicates fewer substructures in a compound that respond or bind to proteins non-specifically, causing false positives in assays. The fewer alerts for the Brenk filter indicate fewer problematic fragments in a molecule that are putatively toxic, chemically reactive or metabolically unstable. The lower number of violations of leadlikeness indicates the easiness of converting a small lead-like molecule to another drug-like molecule. The lower synthetic accessibility, ranging between 1 and 10, indicates the estimated easiness of the molecule for synthetic optimization

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