Computational determination of toxicity risks associated with a selection of approved drugs having demonstrated activity against COVID-19 was written by Aminpour, Maral;Delgado, Williams Ernesto Miranda;Wacker, Soren;Noskov, Sergey;Houghton, Michael;Tyrrell, D. Lorne J.;Tuszynski, Jack A.. And the article was included in BMC Pharmacology and Toxicology in 2021.SDS of cas: 1380087-89-7 This article mentions the following:
The emergence and rapid spread of SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2) in thelate 2019 has caused a devastating global pandemic of the severe pneumonia-like disease coronavirus disease 2019 (COVID-19). Although vaccines have been and are being developed, they are not accessible to everyone and not everyone can receive these vaccines. Also, it typically takes more than 10 years until a new therapeutic agent is approved for usage. Therefore, repurposing of known drugs can lend itself well as a key approach for significantly expediting the development of new therapies for COVID-19. We have incorporated machine learning-based computational tools and in silico models into the drug discovery process to predict Adsorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profiles of 90 potential drugs for COVID-19 treatment identified from two independent studies mainly with the purpose of mitigating late-phase failures because of inferior pharmacokinetics and toxicity. Here, we summarize the cardiotoxicity and general toxicity profiles of 90 potential drugs for COVID-19 treatment and outline the risks of repurposing and propose a stratification of patients accordingly. We shortlist a total of five compounds based on their non-toxic properties. In summary, this manuscript aims to provide a potentially useful source of essential knowledge on toxicity assessment of 90 compounds for healthcare practitioners and researchers to find off-label alternatives for the treatment for COVID-19. The majority of the mols. discussed in this manuscript have already moved into clin. trials and thus their known pharmacol. and human safety profiles are expected to facilitate a fast track preclin. and clin. assessment for treating COVID-19. In the experiment, the researchers used many compounds, for example, (S)-2-(6-(4-Chlorophenyl)-1-methyl-4H-benzo[c]isoxazolo[4,5-e]azepin-4-yl)acetamide (cas: 1380087-89-7SDS of cas: 1380087-89-7).
(S)-2-(6-(4-Chlorophenyl)-1-methyl-4H-benzo[c]isoxazolo[4,5-e]azepin-4-yl)acetamide (cas: 1380087-89-7) belongs to isoxazole derivatives. Isoxazoles also form the basis for a number of drugs, including the COX-2 inhibitor valdecoxib (Bextra) and a neurotransmitter agonist AMPA. Isoxazoles are potent isosteres of pyridine and have been found to inhibit voltage-gated sodium channels for pain control, for the construction of tetracycline antibiotic derivatives, and as a therapeutic agent for depression.SDS of cas: 1380087-89-7
Referemce:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem