91061-79-9

Upstream product

• 67-56-1 methanol 
• 90536-50-8 4-ethoxy-3-hydroxy-benzoic acid 
• 2150-43-8 3,4-dihydroxybenzoic acid methyl ester 
• 75-03-6 ethyl iodide 
• 3535-30-6 4-ethoxy-3-methoxybenzoic acid 

Downstream Products

• 438570-13-9 {3-[2-(2,4-dichloro-phenyl)-ethoxy]-4-ethoxy-phenyl}-(4-pyridin-4-ylmethyl-piperazin-1-yl)-methanone 
• 93876-75-6 4-(2-ethoxy-5-carboxy-phenoxy)-5-methoxy-phthalic acid 

Relevant academic research and scientific papers

Platination of cysteine by an epidermal growth factor receptor kinase-targeted hybrid agent

Hybrid molecules have been developed which are comprised of a tyrosine kinase-targeted, quinazoline-based scaffold and a flexibly linked dia(m)minechloridoPt(ii) moiety. The target compounds maintain high affinity and selectivity for ErbB family kinase proteins and one of the derivatives induces platinum adducts with a pharmacologically important cysteine residue.

Structural requirements for factor Xa inhibition by 3-oxybenzamides with neutral P1 substituents: Combining X-ray crystallography, 3D-QSAR, and tailored scoring functions

The design, synthesis, and structure-activity relationship of 3-oxybenzamides as potent inhibitors of the coagulation protease factor Xa are described on the basis of X-ray structures, privileged structure motifs, and SAR information. A total of six X-ray structures of fXa/inhibitor complexes led us to identify the major protein-ligand interactions. The binding mode is characterized by a lipophilic dichlorophenyl substituent interacting with Tyr228 in the protease S1 pocket, while polar parts are accommodated in S4. This alignment in combination with docking allowed derivation of 3D-QSAR models and tailored scoring functions to rationalize biological affinity and provide guidelines for optimization. The resulting models showed good correlation coefficients and predictions of external test sets. Furthermore, they correspond to binding site topologies in terms of steric, electrostatic, and hydrophobic complementarity. Two approaches to derive tailored scoring functions combining binding site and ligand information led to predictive models with acceptable predictions of the external set. Good correlations to experimental affinities were obtained for both AFMoC (adaptation of fields for molecular comparison) and the novel TScore function. The SAR information from 3D-QSAR and tailored scoring functions agrees with all experimental data and provides guidelines and reasonable activity estimations for novel fXa inhibitors.