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
SMILES / InChI / InChIKey
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)
InChI Key JVGBTTIJPBFLTE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
International Nonproprietary Names Click here for help
INN number INN
1655 spiroxatrine
Synonyms Click here for help
spiroxamide
Database Links Click here for help
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
Search UniChem for chemical match using the InChIKey JVGBTTIJPBFLTE-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JVGBTTIJPBFLTE
Wikipedia Spiroxatrine

Product suppliers

View disclaimer

Tocris
Spiroxatrine
Cat. No. 0631