EDARAVONE

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Trade Names
Synonyms
Status
Molecule Category UNKNOWN
ATC N07XX14
UNII S798V6YJRP
EPA CompTox DTXSID9021130

Structure

InChI Key QELUYTUMUWHWMC-UHFFFAOYSA-N
Smiles CC1=NN(c2ccccc2)C(=O)C1
InChI
InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10N2O
Molecular Weight 174.2
AlogP 1.8
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 32.67
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Hydroxy radical scavenging activity by ESR spin-trapping method None 250.0 nM
Antioxidant activity assessed as inhibition of ROS-induced linoleic acid peroxidation at 1 mM after 15 mins at 100 degC by modified TBARS assay relative to control None 37.9 %
Antioxidant activity assessed as inhibition of ROS-induced linoleic acid peroxidation at 2 mM after 15 mins at 100 degC by modified TBARS assay relative to control None 43.7 %
Inhibition of ADP-induced New Zealand rabbit platelet aggregation at 2 mM treated for 1 min prior to ADP challenge by turbidimetric method relative to control Oryctolagus cuniculus 32.4 %
Inhibition of adenosine diphosphate-induced platelet aggregation in rabbit platelet rich plasma at 0.1 mM by Born's turbidimetric method Oryctolagus cuniculus 11.5 %
Inhibition of arachidonic acid-induced platelet aggregation in rabbit platelet rich plasma at 0.1 mM by Born's turbidimetric method Oryctolagus cuniculus 36.12 %
Inhibition of rat recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate at 1 mM preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis Rattus norvegicus 29.0 %
Inhibition of human recombinant ecto-5'-nucleotidase expressed in african green monkey COS7 cells using adenosine monophosphate as substrate at 1 mM preincubated for 10 mins before substrate addition measured after 10 mins by capillary electrophoresis Homo sapiens 15.0 %
Antiplatelet activity in rabbit platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation at 0.1 mM preincubated for 5 mins followed by ADP addition measured after 5 mins by Born's turbidimetric method relative to control Oryctolagus cuniculus 24.77 %
Antiplatelet activity in rabbit platelet rich plasma assessed as inhibition of ADP-induced platelet aggregation at 0.1 mM preincubated for 5 mins followed by ADP addition measured after 5 mins by Born's turbidimetric method in presence of NBP relative to control Oryctolagus cuniculus 28.06 %
Antiplatelet activity in rabbit platelet rich plasma assessed as inhibition of arachidonic acid-induced platelet aggregation at 0.1 mM preincubated for 5 mins followed by arachidonic acid addition measured after 5 mins by Born's turbidimetric method relative to control Oryctolagus cuniculus 25.47 %
Antiplatelet activity in rabbit platelet rich plasma assessed as inhibition of arachidonic acid-induced platelet aggregation at 0.1 mM preincubated for 5 mins followed by arachidonic acid addition measured after 5 mins by Born's turbidimetric method in presence of NBP relative to control Oryctolagus cuniculus 42.45 %
Inhibition of amyloid beta (1 to 40 residues) (unknown origin) aggregation at 25 uM incubated for 72 hrs by Thioflavin T assay Homo sapiens 17.2 %
Cytotoxicity against human PC3 cells assessed as inhibition of cell viability at 25 uM after 48 hrs by MTT assay relative to control Homo sapiens 1.43 %
Cytotoxicity against human A549 cells assessed as inhibition of cell viability at 25 uM after 48 hrs by MTT assay relative to control Homo sapiens 19.22 %
Cytotoxicity against HEK293T cells assessed as inhibition of cell viability at 25 uM after 48 hrs by MTT assay relative to control Homo sapiens 2.4 %
Antioxidant activity assessed as DPPH free radical scavenging activity incubated for 30 mins in dark condition by spectrophotometric method None 54.4 ug.mL-1
Inhibition of self-induced Amyloid beta (1 to 42) (unknown origin) aggregation at 25 uM after 24 hrs by thioflavin T-based fluorometric assay relative to control Homo sapiens 20.1 %
Inhibition of recombinant human MAO-B at 10 uM using kynuramine as substrate after 30 mins by fluorescence assay Homo sapiens 7.29 %
Inhibition of recombinant human MAO-A at 10 uM using kynuramine as substrate after 30 mins by fluorescence assay Homo sapiens 5.0 %
Antioxidant activity assessed as inhibition of DPPH radical at 100 uM incubated for 20 mins measured for 60 mins relative to control None 50.0 %
Antioxidant activity assessed as inhibition of DPPH radical at 500 uM incubated for 20 mins measured for 60 mins relative to control None 71.0 %
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 4.46 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 15.64 % SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 10.6 %
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 -0.12 % 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 -0.16 % 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 -0.16 % 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 -0.12 %

Cross References

Resources Reference
ChEBI 31530
ChEMBL CHEMBL290916
DrugBank DB12243
DrugCentral 4156
FDA SRS S798V6YJRP
KEGG C13008
PDB W1P
PubChem 4021
SureChEMBL SCHEMBL4704
ZINC ZINC000018203737
CONTENTS