MI-11   Click here for help

GtoPdb Ligand ID: 12827

Synonyms: MI11
Compound class: Synthetic organic
Comment: One of a series of covalent SARS-CoV-2 3CL protease (Mpro) inhibitors [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 104.81
Molecular weight 540.83
XLogP 2.1
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC1(C)[C@H]2CN(C(=O)COC3=CC=C(C=C3Cl)Br)[C@@H]([C@H]21)C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O
Isomeric SMILES CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O)C(=O)COC4=C(Cl)C=C(Br)C=C4
InChI InChI=1S/C23H27BrClN3O5/c1-23(2)15-9-28(18(30)11-33-17-4-3-13(24)8-16(17)25)20(19(15)23)22(32)27-14(10-29)7-12-5-6-26-21(12)31/h3-4,8,10,12,14-15,19-20H,5-7,9,11H2,1-2H3,(H,26,31)(H,27,32)/t12-,14-,15-,19-,20-/m0/s1
InChI Key AKYGJRDGGYTORB-ZUHDPNGNSA-N
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Molecular structure representations generated using Open Babel