spiroxatrine   

GtoPdb Ligand ID: 53

Synonyms: spiroxamide
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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
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
Compound class Synthetic organic
IUPAC Name
8-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
International Nonproprietary Names
INN number INN
1655 spiroxatrine
Synonyms
spiroxamide
Database Links
BindingDB Ligand 50020192
CAS Registry No. 1054-88-2 (source: Scifinder)
ChEMBL Ligand CHEMBL300555
GtoPdb PubChem SID 135651066
PubChem CID 5268
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Wikipedia Spiroxatrine

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Tocris
Spiroxatrine
Cat. No. 0631