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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
GtoPdb PubChem SID 479821379
PubChem CID 166475687
Search Google for chemical match using the InChIKey UGXSZZAITMURED-MCUUEWDYSA-N
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UniChem Compound Search for chemical match using the InChIKey UGXSZZAITMURED-MCUUEWDYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UGXSZZAITMURED-MCUUEWDYSA-N