Nakagawa, Yoshiaki published the artcile3-D QSAR analysis of inhibition of murine soluble epoxide hydrolase (MsEH) by benzoylureas, arylureas, and their analogues, Category: iodides-buliding-blocks, the publication is Bioorganic & Medicinal Chemistry (2000), 8(11), 2663-2673, database is CAplus and MEDLINE.
Two hundred and seventy-one compounds including benzoylureas, arylureas and related compounds were assayed using recombinant murine soluble epoxide hydrolase (MsEH) produced from a baculovirus expression system. Among all the insect growth regulators assayed, 18 benzoylphenylurea congeners showed weak activity against MsEH. Newly synthesized cyclohexylphenylurea, 1-benzyl-3-phenylurea, and 1,3-dibenzylurea analogs were rather potent. The introduction of a Me group at the para-position of the Ph ring of cyclohexylphenylurea enhanced the activity 6-fold, though similar substituent effects were not seen for any of the benzoylphenylureas. The activities of these compounds, including several previously reported compounds, such as dicyclohexylurea, diphenylurea, and their related analogs, were quant. analyzed using comparative mol. field anal. (CoMFA), a three-dimensional quant. structure-activity relationship (3-D QSAR) method. Both steric and electrostatic factors contributing to variations in the activity were visualized using CoMFA. CoMFA results showed that one side of the cyclohexylurea moiety having a trans-amide conformation (A-ring moiety) is surrounded by large sterically unfavorable fields, while the other side of A-ring moiety and the other cyclohexyl group (B-ring moiety) is encompassed by sterically favored fields. Electrostatically neg. fields were scattered around the entire mol., and a pos. field surrounds the carbon of the carbonyl group. Hydrophobic fields were visualized using Kellogg’s hydropathic interaction (HINT) in conjunction with CoMFA. Hydrophobically favorable fields appeared beside the 4- and 4′-carbon atoms of the cyclohexyl groups, and hydrophobically unfavorable fields surrounded the urea bridge. The addition of the mol. hydrophobicity, it> /it>, to CoMFA did not improve the correlation significantly. The ligand-binding interactions shown by x-ray crystallog. data were rationalized using the results of the CoMFA and HINT analyses, and the essential physicochem. parameters for the design of new MsEH inhibitors were disclosed.
Bioorganic & Medicinal Chemistry published new progress about 39115-95-2. 39115-95-2 belongs to iodides-buliding-blocks, auxiliary class Iodide,Hydrazine,Amine,Benzene,Hydrazide,Amide, name is 4-Iodobenzohydrazide, and the molecular formula is C7H7IN2O, Category: iodides-buliding-blocks.
Referemce:
https://en.wikipedia.org/wiki/Iodide,
Iodide – an overview | ScienceDirect Topics – ScienceDirect.com