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4-Chloro-2-methylbenzenesulfonyl chloride was prepared by chlorosulfonylation of 3-chloro toluene according to a procedure described by: Lohray, V. B.; Sunil, K. S.; Akella, V.; Lohray, B. B.; Pamulapati, G. R.; Ramanujam, R.; Parimal, M. WO0066562, 2000
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4-Chloro-2-methylbenzenesulfonyl chloride was prepared by chlorosulfonylation of 3-chloro toluene according to a procedure described by: Lohray, V. B.; Sunil, K. S.; Akella, V.; Lohray, B. B.; Pamulapati, G. R.; Ramanujam, R.; Parimal, M. WO0066562, 2000.
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0034727864
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note
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Regioisomers 4 and 13 were built with the MOE program. (Chemical Computing Group Inc. MOE program, 2002.) The conformers were minimized using the MMFF94s force field using a gradient of 0.01 kcal/mol Å. The resulting minimized structures were imported into ISISDraw (version 2.4; MDL, San Leandro, CA, USA) as MDLMOL files. A centroid was set on the thiophene ring and two 3-D objects were constructed as lines connecting the centroid to the individual two- (or three-) and five-carbon atoms. The bisection angles for each regioisomer were measured from creating 3-D geometric angles and are reported as (180-measured angle=θ). The use of bisection angles was also reported in: Wai, J. S.; Egbertson, M. S.; Payne, L. S.; Fisher, T. E.; Embrey, M. W.; Tran, L. O.; Melamed, J. Y.; Langford, H. M.; Guare, J. P., Jr.; Zhuang, L.; Grey, V. E.; Vacca, J. P.; Holloway, M. K.; Naylor-Olsen, A. M.; Hazuda, D. J.; Felock, P. J.; Wolfe, A. L.; Stillmock, K. A.; Schleif, W. A.; Gabryelski, L. J.; Young, S. D. J. Med. Chem. 2000, 43, 4923.
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22
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1642493633
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following paper. doi:10.1016/j.bmcl.2003.10.068
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Chan, L.; Pereira, O.; Reddy, T. J.; Das, S. K.; Poisson, C.; Courchesne, M.; Proulx, M.; Siddiqui, A.; Yannopoulos, C. G.; Nguyen-Ba, N.; Roy, C.; Nasturica, D.; Moinet, C.; Bethell, R.; Hamel, M.; L'Heureux, L.; David, M.; Nicolas, O.; Courtemanche-Asselin, P.; Brunette, S.; Bilimoria, D.; Bédard, J. Bioorg. Med. Chem. Lett. 2004, 14, following paper. doi:10.1016/j.bmcl.2003.10.068.
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Courchesne, M.6
Proulx, M.7
Siddiqui, A.8
Yannopoulos, C.G.9
Nguyen-Ba, N.10
Roy, C.11
Nasturica, D.12
Moinet, C.13
Bethell, R.14
Hamel, M.15
L'Heureux, L.16
David, M.17
Nicolas, O.18
Courtemanche-Asselin, P.19
Brunette, S.20
Bilimoria, D.21
Bédard, J.22
more..
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23
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85030894763
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note
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50 of a positive control was within 62±10 μM.
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