Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution coefficient at physiological pH (logD7.4)

Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution coefficient at physiological pH (logD7.4): Evaluation and comparison to existing practices

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution coefficient at physiological pH (logD7.4) : Evaluation and comparison to existing practices. / Stéen, E Johanna L; Nyberg, Nils; Lehel, Szabolcs; Andersen, Valdemar L; Di Pilato, Pantaleo; Knudsen, Gitte M; Kristensen, Jesper L; Herth, Matthias M.

In: Bioorganic & Medicinal Chemistry Letters, Vol. 27, No. 2, 15.01.2017, p. 319-322.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Stéen, EJL, Nyberg, N, Lehel, S, Andersen, VL, Di Pilato, P, Knudsen, GM, Kristensen, JL & Herth, MM 2017, 'Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution coefficient at physiological pH (logD7.4): Evaluation and comparison to existing practices', Bioorganic & Medicinal Chemistry Letters, vol. 27, no. 2, pp. 319-322. https://doi.org/10.1016/j.bmcl.2016.11.048

APA

Stéen, E. J. L., Nyberg, N., Lehel, S., Andersen, V. L., Di Pilato, P., Knudsen, G. M., Kristensen, J. L., & Herth, M. M. (2017). Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution coefficient at physiological pH (logD7.4): Evaluation and comparison to existing practices. Bioorganic & Medicinal Chemistry Letters, 27(2), 319-322. https://doi.org/10.1016/j.bmcl.2016.11.048

Vancouver

Stéen EJL, Nyberg N, Lehel S, Andersen VL, Di Pilato P, Knudsen GM et al. Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution coefficient at physiological pH (logD7.4): Evaluation and comparison to existing practices. Bioorganic & Medicinal Chemistry Letters. 2017 Jan 15;27(2):319-322. https://doi.org/10.1016/j.bmcl.2016.11.048

Author

Stéen, E Johanna L ; Nyberg, Nils ; Lehel, Szabolcs ; Andersen, Valdemar L ; Di Pilato, Pantaleo ; Knudsen, Gitte M ; Kristensen, Jesper L ; Herth, Matthias M. / Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution coefficient at physiological pH (logD7.4) : Evaluation and comparison to existing practices. In: Bioorganic & Medicinal Chemistry Letters. 2017 ; Vol. 27, No. 2. pp. 319-322.

Bibtex

@article{eeec485929e842b2b1d9164315d38c90,

title = "Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution coefficient at physiological pH (logD7.4): Evaluation and comparison to existing practices",

abstract = "In drug discovery, lipophilicity is a key parameter for drug optimization. Lipophilicity determinations can be both work and time consuming, especially for non-UV active compounds. Herein, an improved and simple 1H NMR-based method is described to estimate the lipophilicity at physiological pH (logD7.4) in 1-octanol and D2O buffer. The method can be applied to both UV and non-UV active compounds. In addition, neither calibration curves nor internal/external standards are needed. We have demonstrated that logD7.4 can be accurately measured using 1H NMR for compounds within the logD7.4 interval between 0.7 and 3.3. The method was also compared to a previously described HPLC method.",

author = "St{\'e}en, {E Johanna L} and Nils Nyberg and Szabolcs Lehel and Andersen, {Valdemar L} and {Di Pilato}, Pantaleo and Knudsen, {Gitte M} and Kristensen, {Jesper L} and Herth, {Matthias M}",

year = "2017",

month = jan,

day = "15",

doi = "10.1016/j.bmcl.2016.11.048",

language = "English",

volume = "27",

pages = "319--322",

journal = "Bioorganic & Medicinal Chemistry Letters",

issn = "0960-894X",

publisher = "Pergamon Press",

number = "2",

}

RIS

TY - JOUR

T1 - Development of a simple proton nuclear magnetic resonance-based procedure to estimate the approximate distribution coefficient at physiological pH (logD7.4)

T2 - Evaluation and comparison to existing practices

AU - Stéen, E Johanna L

AU - Nyberg, Nils

AU - Lehel, Szabolcs

AU - Andersen, Valdemar L

AU - Di Pilato, Pantaleo

AU - Knudsen, Gitte M

AU - Kristensen, Jesper L

AU - Herth, Matthias M

PY - 2017/1/15

Y1 - 2017/1/15

N2 - In drug discovery, lipophilicity is a key parameter for drug optimization. Lipophilicity determinations can be both work and time consuming, especially for non-UV active compounds. Herein, an improved and simple 1H NMR-based method is described to estimate the lipophilicity at physiological pH (logD7.4) in 1-octanol and D2O buffer. The method can be applied to both UV and non-UV active compounds. In addition, neither calibration curves nor internal/external standards are needed. We have demonstrated that logD7.4 can be accurately measured using 1H NMR for compounds within the logD7.4 interval between 0.7 and 3.3. The method was also compared to a previously described HPLC method.

AB - In drug discovery, lipophilicity is a key parameter for drug optimization. Lipophilicity determinations can be both work and time consuming, especially for non-UV active compounds. Herein, an improved and simple 1H NMR-based method is described to estimate the lipophilicity at physiological pH (logD7.4) in 1-octanol and D2O buffer. The method can be applied to both UV and non-UV active compounds. In addition, neither calibration curves nor internal/external standards are needed. We have demonstrated that logD7.4 can be accurately measured using 1H NMR for compounds within the logD7.4 interval between 0.7 and 3.3. The method was also compared to a previously described HPLC method.

U2 - 10.1016/j.bmcl.2016.11.048

DO - 10.1016/j.bmcl.2016.11.048

M3 - Journal article

C2 - 27908763

VL - 27

SP - 319

EP - 322

JO - Bioorganic & Medicinal Chemistry Letters

JF - Bioorganic & Medicinal Chemistry Letters

SN - 0960-894X

IS - 2

ER -

ID: 169641117