MP13   Click here for help

GtoPdb Ligand ID: 11175

Synonyms: example 13 [WO2006061714]
Compound class: Synthetic organic
Comment: MP13 is reported in a BioRxiv preprint as a nanomolar inhibitor of SARS-CoV-2 main protease (Mpro) [2]. The same structure was claimed in a 2006 Pfizer patent "Anticoronviral compounds and compositions, their pharmaceutical uses and materials for their synthesis" as example 13 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 17
Topological polar surface area 142.7
Molecular weight 502.28
XLogP 2.68
No. Lipinski's rules broken 1
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Canonical SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)CC(C)C)C[C@@H]1CCNC1=O
Isomeric SMILES O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)CC(C)C)C[C@@H]1CCNC1=O
InChI InChI=1S/C26H38N4O6/c1-16(2)12-21(24(33)28-20(14-31)13-19-10-11-27-23(19)32)29-25(34)22(17(3)4)30-26(35)36-15-18-8-6-5-7-9-18/h5-9,14,16-17,19-22H,10-13,15H2,1-4H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
example 13 [WO2006061714]
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CAS Registry No. 890648-84-7 (source: SciFinder)
GtoPdb PubChem SID 434122235
PubChem CID 154699455
Search Google for chemical match using the InChIKey RUHYGYHBVKWREW-CMOCDZPBSA-N
Search Google for chemicals with the same backbone RUHYGYHBVKWREW
UniChem Compound Search for chemical match using the InChIKey RUHYGYHBVKWREW-CMOCDZPBSA-N
UniChem Connectivity Search for chemical match using the InChIKey RUHYGYHBVKWREW-CMOCDZPBSA-N