10967/202 - QDB Compounds

QsarDB Repository

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:23
Name:1-(5-bromopyridin-2-yl)-3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)thiourea
Description:CHEMBL105807, chemical names origin from Pubchem, when ever possible systematic names are provided
Labels:pyrazine, original_value
CAS:
InChi Code:InChI=1S/C17H13BrN6S/c18-11-7-8-15(19-10-11)21-17(25)23-22-16-14-6-3-9-24(14)13-5-2-1-4-12(13)20-16/h1-10H,(H,20,22)(H2,19,21,23,25)

Properties

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

ValueSource or prediction
5.72

experimental value

6.1921

Eq.1: Antiviral binding affinity for NNRTIs (training)