RAMOSETRON

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Synonyms
Status
Molecule Category UNKNOWN
UNII 7ZRO0SC54Y
EPA CompTox DTXSID0043842

Structure

InChI Key NTHPAPBPFQJABD-LLVKDONJSA-N
Smiles Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
InChI
InChI=1S/C17H17N3O/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14/h2-5,9-11H,6-8H2,1H3,(H,18,19)/t11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17N3O
Molecular Weight 279.34
AlogP 2.89
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 50.68
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Binding affinity to human 5HT3A receptor Homo sapiens 0.06 nM
Radioligand Binding Assay: The relative affinity of the various compounds for the human 5-HT3 receptor was measured in a radioligand binding assay, using a scintillation proximity assay (SPA) format. Test compounds were dissolved to 10 mM in 100% DMSO, then serially diluted at 10x assay concentrations in 100% DMSO in 96-well polypropylene plates and further diluted to 4x assay concentrations with the assay buffer. Samples were incubated in 50 mM Tris-HCl, pH 7.5, 3 mM MgCl2, 1 mM EDTA and 10% DMSO with 10 nM [9-methyl-3H]BRL-43694 (Perkin Elmer), 3 ug of human 5-HT3 receptor membranes (Perkin Elmer) and 0.5 mg/mL SPA beads (WGA PVT, Amersham Biosciences) in a final volume of 0.2 mL. Binding reactions were set up in wells of PicoPlates-96 (Perkin Elmer) by adding consecutively 50 uL of each competing compound or buffer, SPA beads, the radioligand and 5-HT3 receptor membranes. After an overnight incubation at room temperature on a Nutator mixer, plates were centrifuged for 15 min at 1,500 rpm. Homo sapiens 0.06 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 14.21 %
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 -0.17 % 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 -0.17 %

Cross References

Resources Reference
ChEBI 135156
ChEMBL CHEMBL1643895
DrugBank DB09290
DrugCentral 2357
FDA SRS 7ZRO0SC54Y
Guide to Pharmacology 2301
PubChem 108000
SureChEMBL SCHEMBL16701
ZINC ZINC000005116719
CONTENTS