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Volumn 18, Issue 12, 2010, Pages 4405-4414

A statistical analysis of in vitro human microsomal metabolic stability of small phenyl group substituents, leading to improved design sets for parallel SAR exploration of a chemical series

Author keywords

ADMET; In vitro clearance; In vitro HLM stability; Matched molecular pairs

Indexed keywords

PHENYL GROUP; BENZENE DERIVATIVE; CHEMOKINE RECEPTOR CCR5; CHEMOKINE RECEPTOR CCR5 ANTAGONIST; CYCLIN DEPENDENT KINASE 2; PROTEIN KINASE INHIBITOR;

EID: 77953137063     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2010.04.077     Document Type: Article
Times cited : (49)

References (57)
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    • 3, 303K) δ 0.85-1.00 (m, 2H); 1.11 ('q', 2H); 1.39 ('hp', 2H); 2.31 (q, 1H); 3.26 (dd, 2H); 3.30 (q, 1H); 4.50 (s, 2H); 6.27 (d, 1H); 6.64 (d, 1H); 6.75-6.85 (m, 5H).
    • 3, 303K) δ 0.85-1.00 (m, 2H); 1.11 ('q', 2H); 1.39 ('hp', 2H); 2.31 (q, 1H); 3.26 (dd, 2H); 3.30 (q, 1H); 4.50 (s, 2H); 6.27 (d, 1H); 6.64 (d, 1H); 6.75-6.85 (m, 5H).
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    • note
    • -1 gradient: 5-95% A over 7 min, held at 95% for 1.5 min.
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    • The MDL Drug Data Report, available from Symyx Technologies. http://www.symyx.com/products/databases/bioactivity/mddr/index.jsp (accessed and searched Dec 1st 2008).
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    • note
    • Additional heterocycle isosteres have been studied and these results will be published in due course.
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    • For an example of N-oxidation of pyridine with a drug compound see:
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    • For recent comparison of similarity methods and references within see:
    • For recent comparison of similarity methods and references within see:. Haranczyk M., and Holliday J. J. Chem. Inf. Model. 48 (2008) 498
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    • Tukey, 1953, unpublished proposal: Kramer, C.Y. Biometics, 1956, 12, 307.
    • Tukey, 1953, unpublished proposal: Kramer, C.Y. Biometics, 1956, 12, 307.
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    • 10 unit was not populated enough, and more likely to be error prone, and as low as twofold was too close to experimental error of the assay.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.