Physico-chemicala, in vitro and in silico properties of pyridine appended 2-hydrazinylthiazolesb.
| Structure and code | Lipinski rule | Veber rule | No. of violations | In vitro | In silico | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| M W | log P | HAs | HDs | RBs | TPSA | MIC against Mtb, H37Rv (μM) | Cytotoxicity% against HEK 293t at 6.5 μM | Glide score (kcal mol−1) | No. of H-bond (interacting residue with distance) | ||
|
232.31 | 2.04 | 4 | 1 | 3 | 50.17 | 0 | 430.46 | NA | −5.804 | 1 (Thr 315, 2.80 Å) |
|
280.36 | 2.81 | 4 | 1 | 4 | 50.17 | 0 | 7.13 | 38.23 | −6.233 | 1 (Thr 315, 2.94 Å) |
|
294.38 | 3.26 | 4 | 1 | 4 | 50.17 | 0 | 6.79 | 87.47 | −5.277 | 1 (Val 278, 3.19 Å) |
|
330.42 | 3.97 | 4 | 1 | 4 | 50.17 | 0 | 75.66 | NA | −5.015 | 1 (Thr 315, 2.81 Å) |
|
298.35 | 2.93 | 4 | 1 | 4 | 50.17 | 0 | 6.70 | 41.58 | −6.095 | 2 (Thr 315, 3.29 Å and 2.93 Å) |
|
298.35 | 2.95 | 4 | 1 | 4 | 50.17 | 0 | 83.79 | NA | −6.165 | 1 (Thr 315, 2.93 Å) |
|
298.35 | 2.98 | 4 | 1 | 4 | 50.17 | 0 | 83.79 | NA | −6.186 | 1 (Thr 315, 2.93 Å) |
|
312.37 | 3.42 | 4 | 1 | 4 | 50.17 | 0 | 6.40 | 92.17 | −5.482 | 1 (Thr 315, 2.90 Å) |
|
348.35 | 3.68 | 4 | 1 | 5 | 50.17 | 0 | 71.77 | NA | −5.016 | 2 (Thr 315, 3.25 Å, 2.86 Å) |
|
348.35 | 3.71 | 4 | 1 | 5 | 50.17 | 0 | 71.77 | NA | −5.039 | 2 (Thr 315, 3.26 Å, 2.86 Å) |
|
314.80 | 3.44 | 4 | 1 | 4 | 50.17 | 0 | 79.42 | NA | −5.932 | 2 (Thr 315, 3.30 Å, 2.81 Å) |
|
314.80 | 3.47 | 4 | 1 | 4 | 50.17 | 0 | 317.66 | NA | −6.111 | 2 (Thr 315, 3.34 Å, 2.95 Å) |
|
314.80 | 3.49 | 4 | 1 | 4 | 50.17 | 0 | 79.42 | NA | −5.708 | 2 (Thr 315, 3.28 Å, 2.86 Å) |
|
349.25 | 4.10 | 4 | 1 | 4 | 50.17 | 0 | 286.33 | NA | −5.932 | 4 (Thr 315, 3.22 Å, 2.87 Å) (Arg 214, 3.15 Å, 3.25 Å) |
|
359.25 | 3.60 | 4 | 1 | 4 | 50.17 | 0 | 278.36 | NA | −5.621 | 1 (Thr 315, 2.80 Å) |
|
359.25 | 3.62 | 4 | 1 | 4 | 50.17 | 0 | 278.36 | NA | −6.008 | 2 (Thr 315, 3.22 Å, 2.92 Å) |
|
294.38 | 3.26 | 4 | 1 | 4 | 50.17 | 0 | 339.70 | NA | −5.035 | 1 (Thr 315, 2.88 Å) |
|
296.36 | 2.75 | 5 | 2 | 4 | 70.40 | 0 | 337.43 | NA | −5.707 | 4 (Thr 315, 3.23 Å, 2.86 Å) (Arg 214, 3.25 Å, 3.19 Å) |
|
296.36 | 2.31 | 5 | 2 | 4 | 70.40 | 0 | 337.43 | NA | −5.056 | 2 (Thr 315, 3.21 Å, 2.93 Å) |
|
296.36 | 2.33 | 5 | 2 | 4 | 70.40 | 0 | 84.36 | NA | −4.685 | 1 (Thr 315, 3.00 Å) |
|
310.38 | 2.87 | 5 | 1 | 5 | 59.41 | 0 | 80.55 | NA | −4.949 | 1 (Thr 315, 2.78 Å) |
|
340.41 | 2.46 | 6 | 1 | 6 | 68.64 | 0 | 293.76 | NA | −5.019 | 2 (Thr 315, 3.30 Å, 2.84 Å) |
|
370.43 | 2.44 | 7 | 1 | 7 | 77.88 | 0 | 269.96 | NA | −4.937 | 2 (Thr 315, 3.22 Å, 2.86 Å) |
|
326.38 | 2.15 | 6 | 2 | 5 | 79.64 | 0 | 306.39 | NA | −5.001 | 2 (Thr 315, 3.21 Å, 2.92 Å) |
|
340.41 | 2.53 | 6 | 2 | 6 | 79.64 | 0 | 73.44 | NA | −4.985 | 1 (Thr 315, 2.95 Å) |
|
325.35 | 2.75 | 7 | 1 | 5 | 96.00 | 0 | 307.36 | NA | −4.517 | 1 (Met 213, 3.07 Å) |
|
325.35 | 2.77 | 7 | 1 | 5 | 96.00 | 0 | >307.36 | NA | −4.87 | — |
|
323.43 | 2.91 | 5 | 1 | 5 | 53.41 | 0 | 309.19 | NA | −4.609 | 2 (Thr 315, 3.22 Å, 2.91 Å) |
|
281.34 | 1.64 | 5 | 1 | 4 | 63.07 | 0 | 355.44 | NA | −6.013 | 2 (Thr 315, 3.29 Å, 2.89 Å) |
|
295.37 | 2.02 | 5 | 1 | 4 | 63.07 | 0 | 338.56 | NA | −5.640 | 1 (Thr 315, 2.80 Å) |
| Rifampicin | — | — | — | — | — | — | — | 2.4 | NA | NA | NA |
| Isoniazid | — | — | — | — | — | — | — | NA | NA | −5.830 | 1 (Thr 315, 2.89 Å) |
a
Calculated from molinspiration online server (https://www.molinspiration.com/cgi-bin/properties).
b
NA = not analysed.