PHA-543613   Click here for help

GtoPdb Ligand ID: 3998

Synonyms: PHA-543,613
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 58.37
Molecular weight 271.13
XLogP 0.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ncc2c(c1)cco2)NC1CN2CCC1CC2
Isomeric SMILES O=C(c1ncc2c(c1)cco2)N[C@H]1CN2CCC1CC2
InChI InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1
InChI Key IPKZCLGGYKRDES-ZDUSSCGKSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-carboxamide
Synonyms Click here for help
PHA-543,613
Database Links Click here for help
CAS Registry No. 478149-53-0 (source: Scifinder)
ChEMBL Ligand CHEMBL214268
GtoPdb PubChem SID 178100824
PubChem CID 9930121
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Wikipedia PHA-543,613