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. Author manuscript; available in PMC: 2009 Sep 1.
Published in final edited form as: Bioorg Med Chem. 2008 Jul 29;16(17):8042–8053. doi: 10.1016/j.bmc.2008.07.070

Table 2.

Physicochemical properties and activity of Test Set Compounds.31

Test Set Molecular Weight PSAa (A2) cLogPb LogD7.4c CMRb MIC (μg/mL) pMICd
T1 334.325 153.027 4.09 4.31 9.399 0.025 4.1262
T2 393.396 169.032 2.50 3.51 10.610 0.4 2.9928
T3 247.207 169.364 0.83 0.39 6.146 0.8 2.4900
T4 319.293 218.116 2.75 2.43 7.796 1.6 2.3001
T5 264.194 200.702 1.05 0.96 6.088 1.6 2.2178
T6 290.271 168.402 1.90 1.56 7.438 0.8 2.5597
T7 260.245 140.827 2.07 1.97 6.821 1.6 2.2113
T8 330.339 228.151 0.98 -1.41 8.772 0.8 2.6172
T9 347.298 146.305 1.33 1.01 8.455 1.56 2.3476
T10 279.272 208.089 1.88 1.99 6.894 50 0.7486
T11 370.402 120.369 2.00 1.24 9.986 0.05 3.8697
T12 341.381 122.884 2.36 2.28 9.249 6.25 1.7374
T13 233.180 179.557 1.06 1.33 5.682 3.125 1.8728
T14 222.158 231.397 0.49 0.97 5.112 6.25 1.5508
T15 214.132 204.941 0.31 -0.47 4.499 0.4 2.7286
a

Sybyl 8.0, Molecular Spreadsheet calculation, Tripos, Inc.29

b

ChemBioOffice Ultra 2008, CambridgeSoft, Inc.32

c

MarvinSketch, 4.1.13, ChemAxon, Inc.33

d

pMIC calculated as Log(1/MIC), where MIC values have been converted to μM/mL