Predicting and tuning physicochemical properties in lead optimization: amine basicities (Q36832456)

16 August 2017

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title

Predicting and tuning physicochemical properties in lead optimization: amine basicities (English)

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16 August 2017

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12

François Diederich

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16 August 2017

14

Klaus Müller

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16 August 2017

Martin Morgenthaler

1

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16 August 2017

Eliane Schweizer

2

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16 August 2017

Anja Hoffmann-Röder

3

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16 August 2017

Fausta Benini

4

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16 August 2017

Rainer E Martin

5

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16 August 2017

Georg Jaeschke

6

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16 August 2017

Björn Wagner

7

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16 August 2017

Holger Fischer

8

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16 August 2017

Stefanie Bendels

9

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16 August 2017

Daniel Zimmerli

10

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16 August 2017

Josef Schneider

11

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16 August 2017

Manfred Kansy

13

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16 August 2017

1 August 2007

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16 August 2017

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16 August 2017

2

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8

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16 August 2017

1100-1115

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

16 August 2017

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

A fluorine scan of the phenylamidinium needle of tricyclic thrombin inhibitors: effects of fluorine substitution on pKa and binding affinity and evidence for intermolecular C-F...CN interactions

21 January 2018

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7 January 2021

Physicochemical profiling (solubility, permeability and charge state).

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7 January 2021

The impact of drug-induced QT interval prolongation on drug discovery and development

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Discovery of 4-substituted-8-(2-hydroxy-2-phenyl-cyclohexyl)-2,8-diaza-spiro[4.5]decan-1-one as a novel class of highly selective GlyT1 inhibitors with improved metabolic stability

1 reference

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7 January 2021

Medicinal chemistry of hERG optimizations: Highlights and hang-ups

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

https://api.crossref.org/works/10.1002%2FCMDC.200700059

1 reference

7 January 2021

A fluorine scan of thrombin inhibitors to map the fluorophilicity/fluorophobicity of an enzyme active site: evidence for C-F...C=O interactions

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Multipolar interactions in the D pocket of thrombin: large differences between tricyclic imide and lactam inhibitors

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Mapping the fluorophilicity of a hydrophobic pocket: synthesis and biological evaluation of tricyclic thrombin inhibitors directing fluorinated alkyl groups into the p pocket

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

A fluorine scan at the catalytic center of thrombin: C--F, C--OH, and C--OMe bioisosterism and fluorine effects on pKa and log D values

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

pK a Prediction for Organic Acids and Bases

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Orthogonal multipolar interactions in structural chemistry and biology

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Oxetanes as Promising Modules in Drug Discovery

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Stereoelectronic effects and general trends in hyperconjugative acceptor ability of sigma bonds

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Stereoelectronic substituent effects in polyhydroxylated piperidines and hexahydropyridazines

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Fluorination of 3-(3-(piperidin-1-yl)propyl)indoles and 3-(3-(piperazin-1-yl)propyl)indoles gives selective human 5-HT1D receptor ligands with improved pharmacokinetic profiles

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Remote modulation of amine basicity by a phenylsulfone and a phenylthio group

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Discovery of chiral N,N-disubstituted trifluoro-3-amino-2-propanols as potent inhibitors of cholesteryl ester transfer protein

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Chiral N,N-disubstituted trifluoro-3-amino-2-propanols are potent inhibitors of cholesteryl ester transfer protein

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Novel methods for the prediction of logP, pK(a), and logD.

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Predicting pK(a) by molecular tree structured fingerprints and PLS.

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Accurate prediction of basicity in aqueous solution with COSMO-RS

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Prediction of pKa for Neutral and Basic Drugs Based on Radial Basis Function Neural Networks and the Heuristic Method

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

pKa prediction using group philicity

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https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Chemistry. The organic approach to asymmetric catalysis

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200700059

7 January 2021

Identifiers

DOI

10.1002/CMDC.200700059

1 reference

16 August 2017

1 reference