Hangzhou JINLAN Pharm-Drugs Technology Co., Ltd

1. Core Identifier Common Name: Etravirine English Abbreviation: ETR CAS Number: 269055-15-4 Chemical Name: 4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile Molecular Formula: C₂₁H₁₆BrN₅O Molecular Weight: 434.29 g/mol Chemical Structural Characteristics: Belongs to the triazolopyrimidinone class of NNRTIs. The molecule contains 5 key active groups: Pyrimidinone core ring (binds to the hydrophobic pocket of the allosteric site of reverse transcriptase, which is the basis for inhibitory activity); 6-amino-5-bromo substituent (enhances the π-π stacking interaction with reverse transcriptases Tyr181 and Tyr188, increasing binding affinity); 4-cyanophenylamino side chain (binds to the Lys101 and Glu138 of the enzyme). (Forms hydrogen bonds to stabilize the binding conformation); 3,5-dimethylbenzonitrile group (intercalates into the Val106 and Trp229 regions of the enzyme through hydrophobic interactions, enhancing activity against drug-resistant mutants); The molecule has no chiral center, but the position of the benzene ring substituent (such as 3,5-dimethyl) is crucial to the activity, and positional isomers have no antiviral activity.