The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: Methyl 3-bromopropanoate(SMILESS: O=C(OC)CCBr,cas:3395-91-3) is researched.Safety of Methyl 3-bromopropanoate. The article 《Discovery of novel aminopiperidinyl amide CXCR4 modulators through virtual screening and rational drug design》 in relation to this compound, is published in European Journal of Medicinal Chemistry. Let’s take a look at the latest research on this compound (cas:3395-91-3).
The C-X-C chemokine receptor type 4 (CXCR4) is a potential therapeutic target for HIV infection, metastatic cancer, and inflammatory autoimmune diseases. In this study, we screened the ZINC chem. database for novel CXCR4 modulators through a series of in silico guided processes. After evaluating the screened compounds for their binding affinities to CXCR4 and inhibitory activities against the chemoattractant CXCL12, we identified a hit compound (ZINC 72372983) showing 100 nM affinity and 69% chemotaxis inhibition at the same concentration (100 nM). To increase the potency of our hit compound, we explored the protein-ligand interactions at an at. level using mol. dynamics simulation which enabled us to design and synthesize a novel compound (Z7R) with nanomolar affinity (IC50 = 1.25 nM) and improved chemotaxis inhibition (78.5%). Z7R displays promising anti-inflammatory activity (50%) in a mouse edema model by blocking CXCR4-expressed leukocytes, being supported by our immunohistochem. study.
After consulting a lot of data, we found that this compound(3395-91-3)Computed Properties of C4H7BrO2 can be used in many types of reactions. And in most cases, this compound has more advantages.
Reference:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem