PALONOSETRON

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC A04AA05
UNII 5D06587D6R
EPA CompTox DTXSID5048342

Structure

InChI Key CPZBLNMUGSZIPR-NVXWUHKLSA-N
Smiles O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChI
InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H24N2O
Molecular Weight 296.41
AlogP 2.66
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 23.55
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Binding affinity to 5HT3A receptor None 0.03162 nM
Displacement of [3H]-quipazine from 5-HT3 receptor in mouse/rat NG108-15 cells None 0.03162 nM
Antagonist activity at human 5-HT3B receptor I183A mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 0.34 nM
Antagonist activity at human 5-HT3B receptor E170A mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 0.36 nM
Antagonist activity at human 5-HT3B receptor Y143A mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 0.38 nM
Antagonist activity at human 5-HT3B receptor F130A mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 0.84 nM
Antagonist activity at human 5-HT3B receptor W90C mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 0.37 nM
Antagonist activity at human 5-HT3B receptor H73A mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 0.97 nM
Antagonist activity at human wild type 5-HT3A/5-HT3B receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 0.88 nM
Antagonist activity at human 5-HT3A receptor D165K mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 1.3 nM
Antagonist activity at human 5-HT3A receptor D165A mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 1.33 nM
Antagonist activity at human 5-HT3A receptor S163T mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 1.02 nM
Antagonist activity at human 5-HT3A receptor S163A mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 1.57 nM
Antagonist activity at human 5-HT3A receptor F130A mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 4.4 nM
Antagonist activity at human 5-HT3A receptor Y73S mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 3.64 nM
Antagonist activity at human 5-HT3A receptor Y73F mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 1.23 nM
Antagonist activity at human 5-HT3A receptor Y73A mutant assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 13.1 nM
Antagonist activity at human wild type 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced response after 45 mins by FLIPR assay Homo sapiens 0.83 nM
Binding affinity to human 5-HT3B receptor E170A mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.21 nM
Binding affinity to human 5-HT3B receptor Y143A mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.18 nM
Binding affinity to human 5-HT3B receptor F130A mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.48 nM
Binding affinity to human 5-HT3B receptor W90C mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.34 nM
Binding affinity to human 5-HT3B receptor H73A mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.14 nM
Binding affinity to human wild type 5-HT3A/5-HT3B receptor expressed in HEK293 cells after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.18 nM
Binding affinity to human 5-HT3A receptor D165K mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.36 nM
Binding affinity to human 5-HT3A receptor D165A mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.3 nM
Binding affinity to human 5-HT3A receptor S163T mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.22 nM
Binding affinity to human 5-HT3A receptor S163A mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.3 nM
Binding affinity to human 5-HT3A receptor F130Y mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.26 nM
Binding affinity to human 5-HT3A receptor F130A mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.67 nM
Binding affinity to human 5-HT3A receptor Y73S mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.61 nM
Binding affinity to human 5-HT3A receptor Y73F mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.25 nM
Binding affinity to human 5-HT3A receptor Y73A mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.87 nM
Binding affinity to human 5-HT3B receptor I183A mutant after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.23 nM
Binding affinity to human wild type 5-HT3A receptor expressed in HEK293 cells after 24 hrs by liquid scintillation counting analysis Homo sapiens 0.32 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 5.77 %
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 -0.02 % 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 -0.02 %
Antagonist activity at human 5-HT3 receptor expressed in CHO-K1 cells assessed as inhibition of 5-HT induced inward currents preincubated for 30 sec followed by 5HT addition for 2 sec at -60 mV holding potential by ion flux automated patch clamp assay Homo sapiens 1.7 nM

Cross References

Resources Reference
ChEBI 85161
ChEMBL CHEMBL1189679
DrugBank DB00377
DrugCentral 2046
FDA SRS 5D06587D6R
Guide to Pharmacology 7486
PDB O7B
PubChem 6337614
SureChEMBL SCHEMBL3746
ZINC ZINC000003795819
CONTENTS