Table 1.
ADMET Properties of the top 10 lead compounds from the virtual screen after filtering for commercial availability and suitable pharmacokinetic profiles.
| Database ID | Chemical Name | MW (Da) | cLogP | LogS | TPSA (Å2) | Druglikeness | Drug-score |
|---|---|---|---|---|---|---|---|
| ZINC02726715 | 9,10-dimethoxy-2-(naphthalen-2-yloxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-4-one | 400.4 | 4.33 | −5.49 | 60.4 | 3.62 | 0.50 |
| ZINC02122196 | (12aS)-2-benzyl-6-(2-methylphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione | 435.5 | 1.28 | −4.57 | 58.4 | 6.64 | 0.58 |
| ZINC96115460 | 2-hydroxy-3-[2-oxo-2-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethyl]-3,4-dihydro-5H-1,4-benzodiazepin-5-one | 388.4 | 1.28 | −3.78 | 94.3 | 7.76 | 0.78 |
| SN00074072 | (2Z)-1-(1-benzofuran-2-yl)-2-(7,8-dihydro[1,3]dioxolo[4,5-g]isoquinolin-5(6H)-ylidene)ethanone | 333.1 | 3.78 | −5.61 | 60.7 | 3.85 | 0.58 |
| ZINC02111387 | (12aS)-2-cycloheptyl-6-(3-methoxyphenyl)-2,3,6,7,12,12a-hexahydropyrazino[1′,2′:1,6]pyrido[3,4-b]indole-1,4-dione | 457.6 | 4.11 | −4.78 | 65.6 | 0.70 | 0.45 |
| ZINC96114431 | [1-(9H-purin-6-yl)piperidin-4-yl](1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)methanone | 401.5 | 1.98 | −4.67 | 93.8 | 5.63 | 0.68 |
| SN00092464 | (8S,8aR,11aS)-10-(1,3-benzodioxol-5-ylmethyl)-8-(phenylcarbonyl)-11a,11b-dihydro-8H-pyrrolo[3′,4′ :3,4]pyrrolo[2,1-a]isoquinoline-9,11(8aH,10H)-dione | 478.5 | 3.07 | −5.50 | 76.2 | 4.68 | 0.50 |
| ZINC04090608 | (2Z)-2-(7,8-dihydro[1,3]dioxolo[4,5-g]isoquinolin-5(6H)-ylidene)-1-phenylethanone | 293.3 | 3.27 | −4.43 | 47.6 | 2.49 | 0.70 |
| ZINC06624435 | (1S,5R)-3-{[(2-oxo-2H-chromen-7-yl)oxy]acetyl}-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one | 392.4 | 1.55 | −2.93 | 76.2 | −0.16 | 0.61 |
| ZINC85878555 | 3-{[1-(1H-indazol-3-yl)-5-oxopyrrolidin-3-yl]carbonyl}-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one | 417.5 | 1.13 | −3.32 | 89.6 | 5.61 | 0.79 |