bofutrelvir   Click here for help

GtoPdb Ligand ID: 11070

Synonyms: compound 11a [PMID: 32321856] | DC-402234 | DC402234 | FB-2001 | FB2001
PDB Ligand
Compound class: Synthetic organic
Comment: Compound 11a is an inhibitor of SARS-CoV-2 main protease (Mpro) [1]. It interacts with Cys145 of Mpro and it inhibits both protease activity and SARS-CoV-2 infectivity in vitro. Given its low in vivo toxicity and favourable PK profile, 11a is considered to be a valuable lead candidate. Based on commentary in a review by Zhao et al. (2022) [3], compound 11a appears to be the Mpro inhibitor that is being tested in clinical trials as FB2001 (and which is also known as DC402234). The chemical structure of this compound matches that provided for the INN bofutrelvir.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 120.16
Molecular weight 452.24
XLogP 3.7
No. Lipinski's rules broken 0
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Canonical SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)cccc2)CC1CCCCC1
Isomeric SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)c1cc2c([nH]1)cccc2)CC1CCCCC1
InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
12592 bofutrelvir
Synonyms Click here for help
compound 11a [PMID: 32321856] | DC-402234 | DC402234 | FB-2001 | FB2001
Database Links Click here for help
CAS Registry No. 2103278-86-8 (source: WHO INN record)
ChEBI CHEBI:152560
GtoPdb PubChem SID 434122131
PubChem CID 145343771
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UniChem Compound Search for chemical match using the InChIKey HPKJGHVHQWJOOT-ZJOUEHCJSA-N
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