NNC 11-1585   Click here for help

GtoPdb Ligand ID: 292

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 132.98
Molecular weight 572.2
XLogP 4.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1CN2CCC1C(C2)c1nsnc1OCC#Cc1ccc(cc1)C#CCOc1nsnc1C1CN2CCC1CC2
Isomeric SMILES C1CN2CCC1C(C2)c1nsnc1OCC#Cc1ccc(cc1)C#CCOc1nsnc1C1CN2CCC1CC2
InChI InChI=1S/C30H32N6O2S2/c1(17-37-29-27(31-39-33-29)25-19-35-13-9-23(25)10-14-35)3-21-5-7-22(8-6-21)4-2-18-38-30-28(32-40-34-30)26-20-36-15-11-24(26)12-16-36/h5-8,23-26H,9-20H2
InChI Key ROEXPZFFOZZHOY-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-[4-[3-[4-[3-[[4-(1-azabicyclo[2.2.2]octan-8-yl)-1,2,5-thiadiazol-3-yl]oxy]prop-1-ynyl]phenyl]prop-2-ynoxy]-1,2,5-thiadiazol-3-yl]-1-azabicyclo[2.2.2]octane
Database Links Click here for help
GtoPdb PubChem SID 135650727
PubChem CID 11757797
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