Search results for "Stereochemistry"
showing 10 items of 4831 documents
Prediction of quinolone activity against Mycobacterium avium by molecular topology and virtual computational screening.
2000
ABSTRACT We conducted a quantitative structure-activity relationship study using a database of 158 quinolones previously tested against Mycobacterium avium-M. intracellulare complex in order to develop a model capable of predicting the activity of new quinolones against the M. avium-M. intracellulare complex in vitro. Topological indices were used as structural descriptors and were related to anti- M. avium-M. intracellulare complex activity by using the linear discriminant analysis (LDA) statistical technique. The discriminant equation thus obtained correctly classified 137 of the 158 quinolones, including 37 of a test group of 44 randomly chosen compounds. This model was then applied to 2…
Synthesis of azoxystrobin transformation products and selection of monoclonal antibodies for immunoassay development
2012
The use of agrochemicals for crop protection may result in the presence of toxic residues in soils and aquatic environments, besides in foodstuffs. Most often just the parent compound is included in the definition of pesticide residue, even though chemicals resulting from biotransformation and degradation routes might also be of toxicological relevance. Azoxystrobin is a broad-spectrum systemic fungicide widely used worldwide to combat pathogenic fungi affecting plants. We herein report the synthesis and detailed chemical characterization of several of the most relevant metabolites and degradates of azoxystrobin. These compounds were further employed as ligands for screening a collection of…
Anti- Toxoplasma Activities of 24 Quinolones and Fluoroquinolones In Vitro: Prediction of Activity by Molecular Topology and Virtual Computational Te…
2000
ABSTRACT The apicoplast, a plastid-like organelle of Toxoplasma gondii , is thought to be a unique drug target for quinolones. In this study, we assessed the in vitro activity of quinolones against T. gondii and developed new quantitative structure-activity relationship models able to predict this activity. The anti- Toxoplasma activities of 24 quinolones were examined by means of linear discriminant analysis (LDA) using topological indices as structural descriptors. In parallel, in vitro 50% inhibitory concentrations (IC 50 s) were determined in tissue culture. A multilinear regression (MLR) analysis was then performed to establish a model capable of classifying quinolones by in vitro acti…
Synthesis of fluorine-18 labeled sulfonureas as ?-cell imaging agents
2001
Tolbutamide (1) and glyburide (7) are hypoglycemic drugs used to stimulate insulin secretion in type 2 diabetic patients. We have synthesized their fluorine-18 labeled analogs, 1-[(4-[ 18 F]fluorobenzenesulfonyl)]-3-butyl]urea (p-[ 18 F]fluorotolbutamide, 3a) and N-{4-[β-(2-[ 18 F]fluoroethoxybenzene carboxamido)ethyl]benzenesulfonyl)-N'-cyclohexylurea (2-[ 18 F]fluoroethoxyglyburide, 6a) as β-cell imaging agents. Compound 3a was synthesized via two approaches: One-step synthesis via nucleophilic substitution of p-nitrotolbutamide (2) with K[ 18 F]/Kryptofix 2.2.2 in either CH 3 CN or DMSO gave a complicated mixture; a two-step synthesis via preparation and reaction of 4-[ 18 F]fluorobenzen…
Darstellung und Reaktionen von 2-Methylen-canrenon
1995
Ausgehend vom Mannich-Salz 1 des Aldosteronantagonisten Canrenon oder von 2-Methylen-canrenon (2) wurden die am A-Ring anellierten Hetero- und Carbocyclen 5, 6, 8–13 dargestellt. Mit den Verbindungen 2, 3, 4b, 5, 6b, 8 und 12 wurden Bindungsstudien am Estradiol-, Progesteron-, Androgen-, Glucocorticoid- und Mineralocorticoid-Rezeptor sowie an den Serumproteinen Sexualhormonbindendes Globulin (SHBG) und Corticosteroidbindendes Globulin (CBG) durchgefuhrt. Die relativen Bindungsaffinitaten lagen bei CBG unter 1%, in allen anderen Fallen niedriger als 0.01%. Synthesis and Reactions of 2-Methylene-canrenone Starting from the Mannich salt 1 of the aldosterone antagonist canrenone or from 2-methy…
Interaction of methyltin(IV) compounds with carboxylate ligands. Part 1: formation and stability of methyltin(IV)–carboxylate complexes and their rel…
2006
Quantitative data on the stability of mono-, di- and trimethyltin(IV)-carboxylate complexes (acetate, malonate, succinate, malate, oxydiacetate, diethylenetrioxydiacetate, tricarballylate, citrate, butanetetracarboxylate and mellitate) are reported at t=25°C and I → 0 mol l - 1 . Several mononuclear, mixed proton, mixed hydroxo and polynuclear species are formed in these systems. As expected, the stability trend is mono- > di- > trimethyltin(IV) and mono < di < tri < tetra < hexa for the organotin moieties and carboxylate ligands investigated, respectively. Moreover, ligands containing, in addition to carboxylic,-O-and-OH groups show a significantly higher stability with respect to analogou…
Chemoselective, Substrate-directed Fluorination of Functionalized Cyclopentane β-Amino Acids
2016
This work describes a substrate-directed fluorination of some highly functionalized cyclopentane derivatives. The cyclic products incorporating CH2 F or CHF2 moieties in their structure have been synthesized from diexo- or diendo-norbornene β-amino acids following a stereocontrolled strategy. The synthetic study was based on an oxidative transformation of the ring carbon-carbon double bond of the norbornene β-amino acids, followed by transformation of the resulted "all cis" and "trans" diformyl intermediates by fluorination with "chemodifferentiation".
Magneto-structural correlations in discrete $Mn^{II}‐W^V$ cyano‐bridged assemblies with polyimine ligands
2010
We present the magneto-structural correlations for two novel discrete cyano-bridged assemblies based on cationic complexes of manganese(II) with diimine ligands and octacyanotungstate(V) ions. The crystal structure of [Mn II (terpy)(dmf)-(H 2 O) 2 ][Mn II (terpy)(H 2 O)(dmf)(μ-NC)W V (CN) 7 ] 2· 6H 2 O (1) (terpy = 2,2';6',2"-terpyridine, dmf = dimethylformamide) contains dinuclear {Mn II W V } - cyano-bridged anions, while the crystal structure of [Mn II (phen) 3 ] 2 [MnII(phen) 2 (μ-NC) 2 -W V (CN) 6 ] 2 (ClO 4 ) 2 ·9H 2 O (2) (phen = 1,10-phenanthroline) is built of tetranuclear {Mn II 2 W V 2} 2- square anions. Intramolecular Mn-W magnetic interactions through the cyano bridges are repr…
N,N-Dicyclohexylnitramine
2016
Molecules of the title compound, C12H22N2O2, are composed of an nitramine group substituted by two cyclohexane rings. The cyclohexane rings have chair conformations, with the exocyclic C—N bonds in axial orientations. In the crystal, C—H...O hydrogen bonds connect the molecules intoC(6) [-101] zigzag chains.
4-Fluoro-N-methyl-N-nitroaniline
2016
Molecules of the title compound, C7H7FN2O2, are composed of a nitramine group which is twisted with the respect to the aromatic ring, with an N—N—C—C torsion angle of −117.38 (12)°. In the molecule, the N—N bond length [1.3510 (15) Å] indicates some double-bond character, while the angle between the aromatic ring and the nitramine group rules out further delocalization in the molecule. In the crystal, C—H...F hydrogen bonds connect the molecules intoC11(6) chains along theaaxis. C—H...O hydrogen bonds form, which featureR22(12) loops and further connect these chains.