NNC 11-1314   Click here for help

GtoPdb Ligand ID: 291

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 3
Topological polar surface area 66.49
Molecular weight 325.12
XLogP 3.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1CN2CCC1C(C2)c1nsnc1OCC#Cc1ccccc1
Isomeric SMILES C1CN2CCC1C(C2)c1nsnc1OCC#Cc1ccccc1
InChI InChI=1S/C18H19N3OS/c1-2-5-14(6-3-1)7-4-12-22-18-17(19-23-20-18)16-13-21-10-8-15(16)9-11-21/h1-3,5-6,15-16H,8-13H2
InChI Key SNSMIIQEKVYNOH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-[4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazol-3-yl]-1-azabicyclo[2.2.2]octane
Database Links Click here for help
BindingDB Ligand 50072228
ChEMBL Ligand CHEMBL99521
GtoPdb PubChem SID 135650726
PubChem CID 10426487
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