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Predicting and tuning physicochemical properties in lead optimization: amine basicities.

Predicting and tuning physicochemical properties in lead optimization: amine basicities.

http://www.wikidata.org/entity/Q36832456

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How to replace the residual solvation shell of polar active site residues to achieve nanomolar inhibition of tRNA-guanine transglycosylase Exhaustive Fluorine Scanning toward Potent p53-Mdm2 Antagonists Understanding organofluorine chemistry. An introduction to the C-F bond Theoretical and experimental studies of the isomeric protonation in solution for a prototype aliphatic ring containing two nitrogens The challenges of in silico contributions to drug metabolism in lead optimization.Identification and optimization of an aminoalcohol-carbazole series with antimalarial properties.Discovery of a Novel Class of Imidazo[1,2-a]Pyridines with Potent PDGFR Activity and Oral Bioavailability.Identification of (R)-N-((4-Methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1-(1-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)ethyl)-1H-indole-3-carboxamide (CPI-1205), a Potent and Selective Inhibitor of Histone Methyltransferase EZH2, S Utilizing structures of CYP2D6 and BACE1 complexes to reduce risk of drug-drug interactions with a novel series of centrally efficacious BACE1 inhibitors.Fluorinated amino-derivatives of the sesquiterpene lactone, parthenolide, as (19)f NMR probes in deuterium-free environments.A beta-fluoroamine inhibitor of purine nucleoside phosphorylase Catalytic enantioselective cyclization and C3-fluorination of polyenes.Catalytic Asymmetric Mannich Reactions with Fluorinated Aromatic Ketones: Efficient Access to Chiral β-Fluoroamines.Modeling kinetics of subcellular disposition of chemicals.The effect of the hydrophobic environment on the retro-aldol reaction: comparison to a computationally-designed enzyme.Identification of fipronil metabolites by time-of-flight mass spectrometry for application in a human exposure study.3-fluoro-GABA enantiomers: exploring the conformation of GABA binding to GABAA receptors and GABA aminotransferase.New frontiers and developing applications in 19F NMR.Introduction of fluorine and fluorine-containing functional groups.Novel tactics for designing water-soluble molecules in drug discovery.Asymmetric palladium-catalyzed directed intermolecular fluoroarylation of styrenes.Rapid, general access to chiral beta-fluoroamines and beta,beta-difluoroamines via organocatalysis.Highly diastereoselective and general synthesis of primary β-fluoroamines.Modern advances in heterocyclic chemistry in drug discovery.Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.Fluorine Scanning by Nonselective Fluorination: Enhancing Raf/MEK Inhibition while Keeping Physicochemical Properties.N6', N6''', and O4' Modifications to Neomycin Affect Ribosomal Selectivity without Compromising Antibacterial Activity.A practical and catalyst-free trifluoroethylation reaction of amines using trifluoroacetic acid.Prediction of pKa values using the PM6 semiempirical method.Enantioselective Synthesis of Fluoro-Dihydroquinazolones and -Benzooxazinones by Fluorination-Initiated Asymmetric Cyclization Reactions.Small Molecule Antagonists of the Nuclear Androgen Receptor for the Treatment of Castration-Resistant Prostate Cancer.Dimerization and comments on the reactivity of homophthalic anhydride.3-Fluoroaspartate and pyruvoyl-dependant aspartate decarboxylase: exploiting the unique characteristics of fluorine to probe reactivity and binding.An unexpected and significantly lower hydrogen-bond-donating capacity of fluorohydrins compared to nonfluorinated alcohols.New superacid synthesized (fluorinated) tertiary benzenesulfonamides acting as selective hCA IX inhibitors: toward a new mode of carbonic anhydrase inhibition by sulfonamides.Effect of Partially Fluorinated N-Alkyl-Substituted Piperidine-2-carboxamides on Pharmacologically Relevant Properties.Lanthanide Fluorobenzoates as Bio-Probes: a Quest for the Optimal Ligand Fluorination Degree.Structural and Conformational Aspects of Equatorial and Axial Trifluoromethyl, Difluoromethyl, and Monofluoromethyl Groups.Direct Access to Chiral β-Fluoroamines with Quaternary Stereogenic Center through Cooperative Cation-Binding Catalysis.Influence of Alcohol β-Fluorination on Hydrogen-Bond Acidity of Conformationally Flexible Substrates.

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P2860

Predicting and tuning physicochemical properties in lead optimization: amine basicities.

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Predicting and tuning physicochemical properties in lead optimization: amine basicities.

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Predicting and tuning physicochemical properties in lead optimization: amine basicities.

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Predicting and tuning physicochemical properties in lead optimization: amine basicities.

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Predicting and tuning physicochemical properties in lead optimization: amine basicities.

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Anja Hoffmann-Röder

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Björn Wagner

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Daniel Zimmerli

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Fausta Benini

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Georg Jaeschke

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Holger Fischer

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Josef Schneider

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Klaus Müller

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Manfred Kansy

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Computational determination of aqueous pKa values of protonated benzimidazoles (part 1).

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1100-1115

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scholarly article

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10.1002/CMDC.200700059

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8

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2

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François Diederich

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2007-08-01T00:00:00Z

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6304501

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17530727

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