LSN2814617   Click here for help

GtoPdb Ligand ID: 6395

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 69.63
Molecular weight 341.17
XLogP 5.37
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)c1noc(n1)C1CCn2c(C1)nnc2C(C)(C)C
Isomeric SMILES Fc1ccc(cc1)c1noc(n1)[C@H]1CCn2c(C1)nnc2C(C)(C)C
InChI InChI=1S/C18H20FN5O/c1-18(2,3)17-22-21-14-10-12(8-9-24(14)17)16-20-15(23-25-16)11-4-6-13(19)7-5-11/h4-7,12H,8-10H2,1-3H3/t12-/m0/s1
InChI Key NPRJTKMKUYJGAL-LBPRGKRZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[(7S)-3-tert-butyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
Database Links Click here for help
ChEMBL Ligand CHEMBL2431211
GtoPdb PubChem SID 178103011
PubChem CID 53252525
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