MI-28   Click here for help

GtoPdb Ligand ID: 12823

Synonyms: MI28
Compound class: Synthetic organic
Comment: One of a series of covalent SARS-CoV-2 3CL protease (Mpro) inhibitors [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 104.81
Molecular weight 461.94
XLogP 1.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C1C[C@H]2CN(C(=O)COC3=CC=C(C=C3)Cl)[C@@H]([C@H]2C1)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O
Isomeric SMILES ClC1=CC=C(OCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)C=C1
InChI InChI=1S/C23H28ClN3O5/c24-16-4-6-18(7-5-16)32-13-20(29)27-11-15-2-1-3-19(15)21(27)23(31)26-17(12-28)10-14-8-9-25-22(14)30/h4-7,12,14-15,17,19,21H,1-3,8-11,13H2,(H,25,30)(H,26,31)/t14-,15-,17-,19-,21-/m0/s1
InChI Key PTTIGZHWNGKYAO-BPNDGJTPSA-N