XANOMELINE

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Synonyms
Status
Molecule Category Free-form
UNII 9ORI6L73CJ
EPA CompTox DTXSID60157286

Structure

InChI Key JOLJIIDDOBNFHW-UHFFFAOYSA-N
Smiles CCCCCCOc1nsnc1C1=CCCN(C)C1
InChI
InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H23N3OS
Molecular Weight 281.43
AlogP 3.22
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 38.25
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

Mechanism of Action Action Reference
Muscarinic acetylcholine receptor M1 agonist AGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
1.6-630.96 0.008-954.99 - 7.762-724.44 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
1.6-630.96 18.2-954.99 - 7.762-724.44 -
Mus musculus
134.5 - - - 44
Oryctolagus cuniculus
- 0.008-0.01 - - 88
Rattus norvegicus
- 7-9.7 - - -

Target Conservation

Protein: Muscarinic acetylcholine receptor M4
Description: Muscarinic acetylcholine receptor M4
Organism : Homo sapiens
P08173 ENSG00000180720
Protein: Muscarinic acetylcholine receptor M1
Description: Muscarinic acetylcholine receptor M1
Organism : Homo sapiens
P11229 ENSG00000168539

Cross References

Resources Reference
ChEBI 10056
ChEMBL CHEMBL21536
DrugBank DB15357
DrugCentral 3652
FDA SRS 9ORI6L73CJ
Guide to Pharmacology 57
KEGG C11767
PubChem 60809
SureChEMBL SCHEMBL121046
ZINC ZINC000001532358
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