NARATRIPTAN

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Synonyms
Status
Molecule Category Free-form
ATC N02CC02
UNII QX3KXL1ZA2
EPA CompTox DTXSID7023354

Structure

InChI Key AMKVXSZCKVJAGH-UHFFFAOYSA-N
Smiles CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1
InChI
InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25N3O2S
Molecular Weight 335.47
AlogP 2.07
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 65.2
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 23.0
Assay Description Organism Bioactivity Reference
In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1A receptor None 45.0 nM
In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor None 3.3 nM
Ability to inhibit forskolin-stimulated adenylate cyclase in a cell line expressing human 5-hydroxytryptamine 1D receptor None 1.6 nM
In vitro receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor None 2.3 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 11.27 %
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 -0.03 % 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 -0.03 %

Cross References

Resources Reference
ChEBI 7478
ChEMBL CHEMBL1278
DrugBank DB00952
DrugCentral 1884
FDA SRS QX3KXL1ZA2
Human Metabolome Database HMDB0015087
Guide to Pharmacology 45
KEGG C07792
PharmGKB PA450597
PubChem 4440
SureChEMBL SCHEMBL68753
ZINC ZINC000000004076
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