Comment: MPD2 is a PROTAC degrader of SARS-CoV-2 main protease (Mpro) [ 1]. It promotes cereblon (CRBN)-mediated, proteasome-driven degradation of the Mpro protein, and has anti-viral efficacy against a range of SARS-CoV-2 strains. Selective Mpro degradation is considered as an alternative pharmacological approach to small molecule inhibitors of protease activity.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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19
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Hydrogen bond donors
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5
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Rotatable bonds
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29
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Topological polar surface area
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253.94
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Molecular weight
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973.12
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XLogP
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3.88
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No. Lipinski's rules broken
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3
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C([H])=O)NC(=O)OCC3=CC=CC(=C3)OCCCCCCOC4=C5C(=CC=C4)C(=O)N(C6CCC(=O)NC6=O)C5=O)OC(C)(C)C
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Isomeric SMILES
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O=C(N[C@@H](C[C@H]1C(NCC1)=O)C([H])=O)[C@H](CC2CCCCC2)NC([C@H]([C@@H](C)OC(C)(C)C)NC(OCC3=CC(OCCCCCCOC4=CC=CC=5C(N(C6CCC(NC6=O)=O)C(C54)=O)=O)=CC=C3)=O)=O
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InChI
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InChI=1S/C51H68N6O13/c1-31(70-51(2,3)4)43(47(63)54-38(27-32-14-8-7-9-15-32)45(61)53-35(29-58)28-34-22-23-52-44(34)60)56-50(66)69-30-33-16-12-17-36(26-33)67-24-10-5-6-11-25-68-40-19-13-18-37-42(40)49(65)57(48(37)64)39-20-21-41(59)55-46(39)62/h12-13,16-19,26,29,31-32,34-35,38-39,43H,5-11,14-15,20-25,27-28,30H2,1-4H3,(H,52,60)(H,53,61)(H,54,63)(H,56,66)(H,55,59,62)/t31-,34+,35+,38+,39?,43+/m1/s1
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InChI Key
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ZKSDAFLRLHGTNH-DTKLLKMQSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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