example 10 [WO2022129953]   Click here for help

GtoPdb Ligand ID: 12042

Compound class: Synthetic organic
Comment: This compound is one of the most potent SARS-CoV-2 Mpro inhibitors in Heptares' patent WO2022129953 [1]. We suspect that their clinical lead SH-879 might be claimed in this patent, but its chemical structure has not been disclosed (June 2022).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 15
Topological polar surface area 133.47
Molecular weight 564.19
XLogP 3.86
No. Lipinski's rules broken 1
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Canonical SMILES O=C(N[C@H](C(=O)NC(C(=O)C(=O)NC1CC1)C[C@@H]1CCNC1=O)CC(C)(C)C)/C=C/c1ccc(cc1Cl)Cl
Isomeric SMILES CC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1
InChI InChI=1S/C27H34Cl2N4O5/c1-27(2,3)14-21(32-22(34)9-5-15-4-6-17(28)13-19(15)29)25(37)33-20(12-16-10-11-30-24(16)36)23(35)26(38)31-18-7-8-18/h4-6,9,13,16,18,20-21H,7-8,10-12,14H2,1-3H3,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b9-5+/t16-,20?,21-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 472319165
PubChem CID 164532017
Search Google for chemical match using the InChIKey BIIBYWQGRFWQKM-JVVROLKMSA-N
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