General
Preferred name
ensitrelvir
Synonyms
S-217622 ()
Ensitrelvir (fumarate) ()
S-217622 (fumarate) ()
ENSITRELVIR FUMARATE ()
S-217622B ()
P&D ID
PD164407
CAS
2647530-73-0
2757470-18-9
Tags
available
drug
drug candidate
Approved by
PMDA
First approval
2022
Drug Status
investigational
approved
Max Phase
1.0
3.0
Drug indication
Liver disease
COVID-19
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Ensitrelvir is a newly proposed INN for an antiviral that was revealed in January 2022, in the COVID special section of Proposed List 126. It was therefore assumed to target SARS-CoV-2, and to be a potential drug for the treatment of patients with SARS-CoV-2 infection (COVID-19). We were able to match this chemical structure to the Shiongi lead compound S-217622, following their preprint disclosure. The Shiongi article was subsequently published in J Med Chem in March 2022 . S-217622 is described as a non-covalent oral Mpro inhibitor, with pharmacokinetics that support once-daily dosing. It was formulated as a 1:1 fumaric acid complex. Molecular dynamics simulation has been used to estimate ensitrelvir's effectiveness against 6 common SARS-CoV-2 variants (Alpha AP.1, Beta B.1.351, Gamma P.1.13, Delta AY.116, Omicron BA.1/2/3/4/5 and Lambda C.37) . (GtoPdb)
DESCRIPTION Ensitrelvir (S-217622) is the first orally active non-covalent, non-peptidic, SARS-CoV-2 3CL protease inhibitor (IC50=13 nM)[1][2].
PRICE 52
DESCRIPTION Ensitrelvir (S-217622) fumarate is the first orally active non-covalent, non-peptidic, SARS-CoV-2 3CL protease inhibitor (IC50=13 nM)[1][2].
DESCRIPTION Ensitrelvir (S-217622) is an orally active inhibitor of SARS-CoV-2 3CL protease with IC50 of 13 nM. (TargetMol Bioactive Compound Library)
Cell lines
0
Organisms
4
Compound Sets
9
Cayman Chemical Bioactives
37945
35844
ChEMBL Drugs
CHEMBL5183847
CHEMBL5185221
DrugBank
DB18834
DrugCentral
5727
DrugCentral Approved Drugs
5727
Guide to Pharmacology
11871
MedChem Express Bioactive Compound Library
HY-143216
HY-143216A
ReFrame library
TargetMol Bioactive Compound Library
T9716
External IDs
21
Properties
(calculated by RDKit )
Molecular Weight
531.11
Hydrogen Bond Acceptors
10
Hydrogen Bond Donors
1
Rotatable Bonds
5
Ring Count
5
Aromatic Ring Count
5
cLogP
1.75
TPSA
120.68
Fraction CSP3
0.18
Chiral centers
0.0
Largest ring
6.0
QED
0.35
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
SARS-CoV-2 3CL
SARS-CoV
Virus Protease
Pathway
Anti-infection
Microbiology/virology
Source data