148311-89-1
Chemical Structure
Trovirdine hydrochloride
Synonym(s): LY 300046 hydrochloride
- CAS No.: 148311-89-1
- Formula:C13H14BrClN4S
- Molecular Weight:373.70
IUPAC Name: 1-(5-bromopyridin-2-yl)-3-(2-(pyridin-2-yl)ethyl)thiourea hydrochloride
InChIKey: IUQKLSJRANLIKE-UHFFFAOYSA-N
SMILES: S=C(NCCC1=NC=CC=C1)NC2=NC=C(Br)C=C2.Cl
Biological Activity: Trovirdine hydrochloride, a phenethylthiazolylthiourea (PETT) derivative, is an HIV reverse transcriptase (RT) non-nucleoside inhibitor (NNI). A novel computer model of the RT/NNI binding pocket revealed spatial gaps around Trovirdine hydrochloride's pyridyl ring. Docking studies suggested that replacing this planar ring with a nonplanar piperidinyl or piperazinyl ring could better occupy the binding pocket, enhancing anti-HIV activity. Synthesized heterocyclic compounds based on this modification demonstrated greater potency than Trovirdine hydrochloride, effectively inhibiting HIV replication at nanomolar concentrations without cytotoxicity in infected peripheral blood mononuclear cells[1].
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Trovirdine hydrochloride | Trovirdine hydrochloride, a phenethylthiazolylthiourea (PETT) derivative, is an HIV reverse transcriptase (RT) non-nucleoside inhibitor (NNI). A novel computer model of the RT/NNI binding pocket revealed spatial gaps around Trovirdine hydrochloride's pyridyl ring. Docking studies suggested that replacing this planar ring with a nonplanar piperidinyl or piperazinyl ring could better occupy the binding pocket, enhancing anti-HIV activity. Synthesized heterocyclic compounds based on this modification demonstrated greater potency than Trovirdine hydrochloride, effectively inhibiting HIV replication at nanomolar concentrations without cytotoxicity in infected peripheral blood mononuclear cells. | |||||||||||||||||||||
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Keywords
