RESMINOSTAT

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Synonyms
Status
Molecule Category UNKNOWN
UNII 1578EUB98L
EPA CompTox DTXSID50235587

Structure

InChI Key FECGNJPYVFEKOD-VMPITWQZSA-N
Smiles CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1
InChI
InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H19N3O4S
Molecular Weight 349.41
AlogP 1.31
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 91.64
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Inhibition of recombinant human LTA4H aminopeptidase activity expressed in Escherichia coli BL21 (DE3) pLysS assessed as formation of p-NA from Ala-p-NA at 10 uM preincubated for 10 mins followed by substrate addition measured after 10 mins Homo sapiens 50.0 %
Inhibition of recombinant human LTA4H Epoxide Hydrolase expressed in Escherichia coli BL21 (DE3) pLysS at 10 uM preincubated for 10 mins followed by addition of LTA4 as substrate measured after 15 mins by reverse-phase HPLC analysis Homo sapiens 50.0 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens -6.52 %
Inhibition of recombinant C-terminal FLAG-tagged HDAC6 (unknown origin) using Ac-NH-GGK(Ac)-AMC as substrate measured after 180 mins by fluorescence assay Homo sapiens 72.0 nM
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 -3.059 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 4.43 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus 4.43 %
Inhibition of C-terminal Flag-tagged HDAC6 (unknown origin) expressed in HEK293 cells or Sf21 cells using Ac-NH-GGK(Ac)-AMC peptide as substrate measured after 180 mins by fluorescence based assay Homo sapiens 72.0 nM
Inhibition of C-terminal Flag-tagged HDAC1 (unknown origin) expressed in HEK293 cells or Sf21 cells using Ac-RHK(Ac)K(Ac)-AMC peptide as substrate measured after 180 mins by fluorescence based assay Homo sapiens 877.0 nM
Inhibition of C-terminal Flag-tagged HDAC1 (unknown origin) expressed in HEK293 cells or Sf21 cells using Ac-NH-GGK(Ac)-AMC peptide as substrate measured after 180 mins by fluorescence based assay Homo sapiens 43.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL4296717
DrugBank DB12392
FDA SRS 1578EUB98L
Guide to Pharmacology 7502
PDB P7D
PubChem 11609955
SureChEMBL SCHEMBL295540
ZINC ZINC000013983495
CONTENTS