xanomeline   

GtoPdb Ligand ID: 57

Synonyms: LY 246708
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
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
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
Compound class Synthetic organic
IUPAC Name
3-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-5,6-dihydro-2H-pyridine
International Nonproprietary Names
INN number INN
7125 xanomeline
Synonyms
LY 246708
Database Links
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
Search Google for chemical match using the InChIKey JOLJIIDDOBNFHW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JOLJIIDDOBNFHW
Search PubMed clinical trials xanomeline
Search PubMed titles xanomeline
Search PubMed titles/abstracts xanomeline
Search UniChem for chemical match using the InChIKey JOLJIIDDOBNFHW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JOLJIIDDOBNFHW
Wikipedia Xanomeline