flupirtine   

GtoPdb Ligand ID: 2598

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 89.27
Molecular weight 304.13
XLogP 2.77
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCOC(=O)Nc1ccc(nc1N)NCc1ccc(cc1)F
Isomeric SMILES CCOC(=O)Nc1ccc(nc1N)NCc1ccc(cc1)F
InChI InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
InChI Key JUUFBMODXQKSTD-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-3-yl]carbamate
International Nonproprietary Names
INN number INN
3976 flupirtine
Database Links
CAS Registry No. 56995-20-1 (source: Scifinder)
ChEMBL Ligand CHEMBL255044
DrugCentral Ligand 1215
GtoPdb PubChem SID 135650276
PubChem CID 53276
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Wikipedia Flupirtine

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Tocris
Flupirtine maleate
Cat. No. 2867