GRANISETRON

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC A04AA02
UNII WZG3J2MCOL

Structure

InChI Key MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Smiles CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChI
InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24N4O
Molecular Weight 312.42
AlogP 2.32
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 50.16
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Mechanism of Action Action Reference
Serotonin 3a (5-HT3a) receptor antagonist ANTAGONIST DailyMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel 5HT3 receptor
74-500 - 0.01995-15.85 0.2512-24 95
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- - - - 67
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 0.631-15.85 2.1 -
Homo sapiens
74-640 - 0.11-0.9 1.45-1.45 67
Oryctolagus cuniculus
- - 0.01995-0.1259 - -
Rattus norvegicus
- - - 0.2512-1.622 80-95

Target Conservation

Protein: Serotonin 3a (5-HT3a) receptor
Description: 5-hydroxytryptamine receptor 3A
Organism : Homo sapiens
P46098 ENSG00000166736

Cross References

Resources Reference
ChEMBL CHEMBL289469
FDA SRS WZG3J2MCOL
Human Metabolome Database HMDB0015026
Guide to Pharmacology 2292
PharmGKB PA449809
SureChEMBL SCHEMBL445223
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