TKB245   Click here for help

GtoPdb Ligand ID: 12589

Synonyms: TKB-245
Compound class: Synthetic organic
Comment: This compound is claimed in patent WO/2023/286844, as an inhibitor of coronavirus' Mpro [2]. Name to structure is also disclosed in [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 3
Rotatable bonds 13
Topological polar surface area 162.34
Molecular weight 653.69
XLogP 1.99
No. Lipinski's rules broken 1
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Canonical SMILES CC(C)(C)[C@@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C4=NC5=C(C=CC=C5F)S4)C2(C)C)NC(=O)C(F)(F)F
Isomeric SMILES CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)C4=NC5=C(C=CC=C5S4)F)C
InChI InChI=1S/C30H35F4N5O5S/c1-28(2,3)22(38-27(44)30(32,33)34)26(43)39-12-14-18(29(14,4)5)20(39)24(42)36-16(11-13-9-10-35-23(13)41)21(40)25-37-19-15(31)7-6-8-17(19)45-25/h6-8,13-14,16,18,20,22H,9-12H2,1-5H3,(H,35,41)(H,36,42)(H,38,44)/t13-,14-,16-,18-,20-,22+/m0/s1
Selectivity at other protein targets
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
CoV 3C-like (main) protease SARS-CoV-2 Inhibitor Inhibition 8.1 pIC50 - 2
pIC50 8.1 (IC50 7x10-9 M) [2]
Description: inhibition of enzyme activity