Agatonovic-Kustrin, Snezana published the artcileMolecular Structural Characteristics Important in Drug-HSA Binding, Formula: C13H8Cl2O4S, the main research area is acecainide analgesics antibiotic anticancer protein binding structure activity relationship.
A non-linear quant. structure activity relationship (QSAR) model based on 350 drug mols. was developed as a predictive tool for drug protein binding, by correlating exptl. measured protein binding values with ten calculated mol. descriptors using a radial basis function (RBF) neural network. The developed model has a statistically significant overall correlation value (r > 0.73), a high efficiency ratio (0.986), and a good predictive squared correlation coefficient (q2) of 0.532, which is regarded as producing a robust and high quality QSAR model. The developed model may be used for the screening of drug candidate mols. that have high protein binding data, filtering out compounds that are unlikely to be protein bound, and may assist in the dose adjustment for drugs that are highly protein bound. The advantage of using such a model is that the percentage of a potential drug candidate that is protein bound (PB (%)) can be simply predicted from its mol. structure.
Combinatorial Chemistry & High Throughput Screening published new progress about Analgesics. 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, Formula: C13H8Cl2O4S.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem