Table 1

Predicted interaction of protonated quinazolines with JAK3 kinase active site and measured inhibition values (IC50) from JAK3 kinase assays          

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CompoundR5′R4′R3′R2′No. of H bondsH bondscoreLipophilicscoreContactscoreTotal bindingscoreEstimated Kim)Molecular surface area (A2)Molecularvolume (A3)IC50m)
WHI-P131HOHHH3188476645682.32762619.1
WHI-P97BrOHBrH3156559656220.631430711.0
WHI-P154HOHBrH3171512645871.429628427.9
WHI-P79HHBrH195316344436278272>300
WHI-P132HHHOH1824766646225269265>300
WHI-P111HCH3BrH1525025845846309291>300
WHI-P112BrHHBr005416244552306297>300
WHI-P258HHHH005106441472266252>300