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. Author manuscript; available in PMC: 2019 Oct 1.
Published in final edited form as: Mol Pharm. 2018 Apr 26;15(10):4346–4360. doi: 10.1021/acs.molpharmaceut.8b00083

Table 3.

Differences in descriptors between active and inactive Mtb compounds - Training set (mean±SEM) 10 µM.

Number Class AlogP MW Number of
Aromatic
Rings
Hydrogen
Bond
Acceptors
Hydrogen
Bond
Donors
Number of
rings
Rotatable
Bonds
FPSA
11124 inactive 3.79 ± 0.02 371.02 ± 1.31 2.56 ± 0.011 4.38 ± 0.02 1.12 ± 0.01 3.41 ± 0.01 5.29 ± 0.05 0.22 ± 0.00092
7762 active 3.79 ± 0.02 393.50 ± 1.56 2.66 ± 0.012 4.82 ± 0.03 1.09 ± 0.01 3.58 ± 0.01 5.54 ± 0.05 0.23 ± 0.00110
2 tailed T test p value 0.86 <.0001 <.0001 <.0001 0.13 <.0001 0.0006 <.0001