Utilization of Boron Compounds for the Modification of Suberoyl Anilide Hydroxamic Acid as Inhibitor of Histone Deacetylase Class II Homo sapiens

Table 6

Ligands screening using Lipinski’s rule.

Ligand	Mw		TPSA	Rot. bond	HBD	HBA	Violation
Nova2 (9058064-6)	425,63	−1,52	141,75	10	6	8	1
Nova2 (95752-88-8)	465,74	2,40	88,69	9	3	7	0
Nova2 (88765-82-6)	423,66	1,26	102,68	9	4	7	0
Nova2 (Unique10)	423,70	2,44	90,46	12	4	6	0
Nova2 (16876-27-0)	409,63	1,12	81,79	8	2	7	0
Nova2 (513246-99-6)	425,70	1,28	93,70	8	4	7	0
Nova2 (Unique80)	471,79	2,50	79,90	9	2	7	0
Nova2 (279262-23-6)	437,69	1,28	90,90	9	3	7	0
SAHA	264,32	2,47	78,42	8	3	5	0
TSA	302,37	2,68	69,63	6	2	5	0

Note: Mw: molecular weight; : octanol-water partition coefficient; TPSA: topological polar surface area; Rot. bond: the amount of rotatable bond; HBD: the amount of hydrogen donor atom; HBA: the amount of hydrogen atom acceptor; violation: the amount of the violation to Lipinski’s rule.