New COVID-19 protease inhibitors

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

Information about generated molecule # 40230

O=C(N[C@@H](CS(=O)(=O)c1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCOC1



Predicted properties

Property Value Comments
Docking score -8.3 VINA score, less is better
pIC50 (SARS, M) 5.07 bigger is better
pIC50 (HIV, M) 9.69 bigger is better
logS (M) -3.3 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 0.2861 Probability of being mutagenic (0-1), less is better.
Caco-2 permeability -6.0147 log(sm/s)
HIA, intestinal absorbtion 99.76 %
LD50, oral (rats) 2.5 -log(M)
SARS-CoV inhibition 11.0 %
Molecular weight 490.53 g/mole
This molecule was not found in references databases.

Generator summary

Random prospective compound




C#CCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H]1c2ccccc2C[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).