xanomeline   Click here for help

GtoPdb Ligand ID: 57

Synonyms: LY 246708
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 66.49
Molecular weight 281.16
XLogP 3.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCOc1nsnc1C1=CCCN(C1)C
Isomeric SMILES CCCCCCOc1nsnc1C1=CCCN(C1)C
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
InChI Key JOLJIIDDOBNFHW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-5,6-dihydro-2H-pyridine
International Nonproprietary Names Click here for help
INN number INN
7125 xanomeline
Synonyms Click here for help
LY 246708
Database Links Click here for help
BindingDB Ligand 50003359
CAS Registry No. 131986-45-3 (source: ChEBI)
ChEBI CHEBI:10056
ChEMBL Ligand CHEMBL21536
DrugCentral Ligand 3652
GtoPdb PubChem SID 135651331
PubChem CID 60809
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Wikipedia Xanomeline