Viira, B.; Garcia-Sosa, A. T.; Maran, U. Chemical Structure and Correlation Analysis of HIV-1 NNRT and NRT Inhibitors and Database-Curated, Published Inhibition Constants with Chemical Structure in Diverse Datasets. J. Mol. Graph. Model. 2017, 76, 205-223.

Compound

	ID:	13
	Name:	1-(5-bromopyridin-2-yl)-3-[2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
	Description:	CHEMBL108221, chemical names origin from Pubchem, when ever possible systematic names are provided
	Labels:	piperazinone, median_value
	CAS:
	InChi Code:	InChI=1S/C19H16BrN5OS/c20-13-7-8-17(22-12-13)23-19(27)21-9-11-25-15-5-2-1-4-14(15)24-10-3-6-16(24)18(25)26/h1-8,10,12H,9,11H2,(H2,21,22,23,27)

Properties

pKi: Antiviral binding affinity equilibrium constant as p(Ki) [-log(mol/L)]

Value	Source or prediction
6.96	experimental value
6.6618	Eq.1: Antiviral binding affinity for NNRTIs (validation)