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

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. 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).