BIOA07A-VOR-amide-to-urea: Novel Vorinostat-Derived Chemical Entity from Quantum Bio Scout

BIOA07A-VOR amide to urea, also referred to as BIO_07a, is a novel research-stage chemical entity generated through the Quantum Bio Scout in-silico drug discovery and chemical optimization platform developed by Sungil Oh.

This dataset provides a concise public summary, chemical structure image, and MOL structure file for the designed compound. BIOA07A-VOR-amide-to-urea was developed from a vorinostat-inspired scaffold and features an amide-to-urea transformation, resulting in a distinct chemical structure prioritized through computational profiling.

In computational profiling, BIO_07a showed Lipinski compliance, calculated molecular formula C15H23N3O3, molecular weight 293.37, calculated logP 2.65, TPSA 90.5, synthetic accessibility score 1.82, and a quality flag of WARN. The compound showed an overall docking score of -6.11 kcal/mol, predicted F of 75%, and ΔF of -9%. Multi-target docking estimates included HDAC1 -5.64 kcal/mol, HDAC6 -6.11 kcal/mol, and HDAC8 -5.24 kcal/mol, with a selectivity range of 0.87. ADMET-oriented signals included hERG 18%, CYP3A4 23%, AMES 40%, and a safety flag of clean.

The included annotations are computational predictions only and do not represent experimentally validated biological activity. Experimental validation data may be added in future versions.

The deposited files and annotations were created by Sungil Oh as part of the independent Quantum Bio Scout project. Sungil Oh is the rights holder of this deposited dataset. Commercial use requires prior written permission.