Structure

InChI Key GQPXYJNXTAFDLT-UHFFFAOYSA-L
Smiles O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)([O-])[O-].[Na+].[Na+]
InChI
InChI=1S/C16H15N2O6P.2Na/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23;;/h1-10H,11H2,(H,17,20)(H2,21,22,23);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13N2Na2O6P
Molecular Weight 406.24
AlogP 1.55
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 116.17
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 25.0

Bioactivity

Mechanism of Action Action Reference
Sodium channel alpha subunit blocker BLOCKER PubMed PubMed DailyMed
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 1 subunit alpha

Organism : Homo sapiens

P35498 ENSG00000144285
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 4 subunit alpha

Organism : Homo sapiens

P35499 ENSG00000007314
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 5 subunit alpha

Organism : Homo sapiens

Q14524 ENSG00000183873
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 9 subunit alpha

Organism : Homo sapiens

Q15858 ENSG00000169432
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 2 subunit alpha

Organism : Homo sapiens

Q99250 ENSG00000136531
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 3 subunit alpha

Organism : Homo sapiens

Q9NY46 ENSG00000153253
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 11 subunit alpha

Organism : Homo sapiens

Q9UI33 ENSG00000168356
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 8 subunit alpha

Organism : Homo sapiens

Q9UQD0 ENSG00000196876
Protein: Sodium channel alpha subunit

Description: Sodium channel protein type 10 subunit alpha

Organism : Homo sapiens

Q9Y5Y9 ENSG00000185313
Assay Description Organism Bioactivity Reference
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 6.05 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 17.23 %
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 0.11 % 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 0.11 %

Cross References

Resources Reference
ChEMBL CHEMBL919
FDA SRS 7VLR55452Z
PubChem 56338
SureChEMBL SCHEMBL119417