New COVID-19 protease inhibitors

designed by AI with recurrent neural networks, molecular docking, and QSAR

Information about generated molecule # 43547

O=C(N[C@H](C(=O)C[C@@H](O)C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H]1CCOC1)c1ccc2ccccc2n1



Predicted properties

Property Value Comments
Docking score -8.8 VINA score, less is better
pIC50 (SARS, M) 5.42 bigger is better
pIC50 (HIV, M) 9.74 bigger is better
logS (M) -3.78 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 0.0001 Probability of being hERG binder (0-1), less is better.
Mutagenicity, AMES 0.1336 Probability of being mutagenic (0-1), less is better.
Caco-2 permeability -5.9843 log(sm/s)
HIA, intestinal absorbtion 99.86 %
LD50, oral (rats) 2.8 -log(M)
SARS-CoV inhibition 7.3 %
Molecular weight 503.56 g/mole
This molecule was not found in references databases.

Generator summary

Random prospective compound




Cc1ccccc1C(=O)N[C@@H](Cc1cccc(O)c1)[C@H](O)CN1c2ccccc2OC[C@H]1O

COVID-19 protease

The structure has been recently solved, PDB code 6lu7. 6ul7 structure
Developed in group of Cheminformatics in the Institute of Structural Biology at Helmholtz-Zentrum Muenchen, Tetko group
With support of BIGCHEM GmBH (bigchem.de) and RULIS Ltd. (rulis.ru).