MI-21   Click here for help

GtoPdb Ligand ID: 12822

Synonyms: MI21
Compound class: Synthetic organic
Comment: One of a series of covalent SARS-CoV-2 3CL protease (Mpro) inhibitors [1].
Click here for help

Ligand Activity Visualisation Charts

These are box plot that provide a unique visualisation, summarising all the activity data for a ligand taken from ChEMBL and GtoPdb across multiple targets and species. Click on a plot to see the median, interquartile range, low and high data points. A value of zero indicates that no data are available. A separate chart is created for each target, and where possible the algorithm tries to merge ChEMBL and GtoPdb targets by matching them on name and UniProt accession, for each available species. However, please note that inconsistency in naming of targets may lead to data for the same target being reported across multiple charts.

✖

View interactive charts of activity data across species
2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

✖
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 95.58
Molecular weight 443.51
XLogP 0.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

✖
Canonical SMILES C1=CC(=CC(=C1)CCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)F
Isomeric SMILES FC1=CC(CCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)=CC=C1
InChI InChI=1S/C24H30FN3O4/c25-18-5-1-3-15(11-18)7-8-21(30)28-13-17-4-2-6-20(17)22(28)24(32)27-19(14-29)12-16-9-10-26-23(16)31/h1,3,5,11,14,16-17,19-20,22H,2,4,6-10,12-13H2,(H,26,31)(H,27,32)/t16-,17-,19-,20-,22-/m0/s1
InChI Key FIOKKXQKMFIASF-DFPMAUPISA-N

For advanced searching click here to open chemical structure editor

Similar Ligands Click here for help
RY764
Click here for ligand page
Targets
MC4 receptor
cipemastat
Click here for ligand page
Targets
MMP1
S 17092
Click here for ligand page
Targets
prolyl endopeptidase
xevinapant
Click here for ligand page
Targets
X-linked inhibitor of apoptosis; baculoviral IAP repeat containing 2; baculoviral IAP repeat containing 3
SM-337
Click here for ligand page
Targets
X-linked inhibitor of apoptosis; baculoviral IAP repeat containing 2; baculoviral IAP repeat containing 3
telaprevir
Click here for ligand page
Targets
Cathepsin A; CoV 3C-like (main) protease; chymotrypsin like elastase 1
boceprevir
Click here for ligand page
Targets
Cathepsin A; CoV 3C-like (main) protease
BV-6
Click here for ligand page
Targets
X-linked inhibitor of apoptosis; baculoviral IAP repeat containing 2
INCB3619
Click here for ligand page
Targets
ADAM33; ADAM8
SM-122
Click here for ligand page
Targets
X-linked inhibitor of apoptosis; baculoviral IAP repeat containing 2; baculoviral IAP repeat containing 3
MI-23
Click here for ligand page
Targets
CoV 3C-like (main) protease
nirmatrelvir
Click here for ligand page
Targets
CoV 3C-like (main) protease
narlaprevir
Click here for ligand page
UAWJ9-36-3
Click here for ligand page
Targets
CoV 3C-like (main) protease; calpain 1; cathepsin K; cathepsin L
example 37 [WO2022021841A1]
Click here for ligand page
Targets
CoV 3C-like (main) protease
GDI-036
Click here for ligand page
Targets
CoV 3C-like (main) protease
MPI60
Click here for ligand page
Targets
CoV 3C-like (main) protease
PF-07817883
Click here for ligand page
Targets
CoV 3C-like (main) protease
simnotrelvir
Click here for ligand page
MK-7845
Click here for ligand page
Targets
CoV 3C-like (main) protease