New COVID-19 protease inhibitors
designed by AI with recurrent neural networks, molecular docking, and QSAR
Information about generated molecule # 69277
O=C(N[C@@H](Cc1cccc2[nH]nnc12)C(=O)Nc1cncc2ccccc12)c1nnn[nH]1
Predicted properties
| Property | Value | Comments | Docking score | -9.3 | VINA score, less is better | pIC50 (SARS, M) | 6.87 | bigger is better |
|---|---|---|
| pIC50 (HIV, M) | 6.15 | bigger is better |
| logS (M) | -3.45 | Solubility based on the Transformer Model, bigger is better. |
| Cycle | >4 | The cycle when the molecule was generate, the bigger cycle the more RNN is inventive. |
| Cardiotoxicity, hERG | 0.0 | Probability of being hERG binder (0-1), less is better. |
| Mutagenicity, AMES | 0.0084 | Probability of being mutagenic (0-1), less is better. |
| Caco-2 permeability | -6.0506 | log(sm/s) |
| HIA, intestinal absorbtion | 98.16 | % |
| LD50, oral (rats) | 2.3 | -log(M) |
| SARS-CoV inhibition | 52.0 | % |
| Molecular weight | 428.42 | g/mole |
This molecule was not found in references databases.
Generator summary
- Total generated 17762
- ZINC (Wait OK) 10
- ENAMINE 3
- ChEMBL 10
- Enamine (S) 310
- Fine 4
Random prospective compound
O=C(N[C@@H](Cc1cn2ccccc2n1)C(=O)Nc1nc2ccccc2[nH]1)c1cncc2ccccc12
COVID-19 protease
The structure has been recently solved, PDB code 6lu7.