spiroxatrine   Click here for help

GtoPdb Ligand ID: 53

Synonyms: spiroxamide
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 54.04
Molecular weight 379.19
XLogP 2.8
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=C1NCN(C21CCN(CC2)CC1COc2c(O1)cccc2)c1ccccc1
Isomeric SMILES O=C1NCN(C21CCN(CC2)CC1COc2c(O1)cccc2)c1ccccc1
InChI InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
1655 spiroxatrine
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand spiroxatrine
Other databases
BindingDB Ligand 50020192
CAS Registry No. 1054-88-2 (source: Scifinder)
ChEMBL Ligand CHEMBL300555
GtoPdb PubChem SID 135651066
PubChem CID 5268
Search Google for chemical match using the InChIKey JVGBTTIJPBFLTE-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JVGBTTIJPBFLTE
Search PubMed clinical trials spiroxatrine
Search PubMed titles spiroxatrine
Search PubMed titles/abstracts spiroxatrine
UniChem Compound Search for chemical match using the InChIKey JVGBTTIJPBFLTE-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey JVGBTTIJPBFLTE-UHFFFAOYSA-N
Wikipedia Spiroxatrine

Product suppliers

View disclaimer

Spiroxatrine (links to external site)
Cat. No. 0631