clofilium   Click here for help

GtoPdb Ligand ID: 2507

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 13
Topological polar surface area 0
Molecular weight 338.26
XLogP 7.19
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCC[N+](CCCCc1ccc(cc1)Cl)(CC)CC
Isomeric SMILES CCCCCCC[N+](CCCCc1ccc(cc1)Cl)(CC)CC
InChI InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1
InChI Key WPSYTTKBGAZSCX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4-chlorophenyl)butyl-diethyl-heptylazanium
International Nonproprietary Names Click here for help
INN number INN
4718 clofilium phosphate
Database Links Click here for help
BindingDB Ligand 50151851
CAS Registry No. 68379-02-2 (source: Scifinder)
ChEMBL Ligand CHEMBL9484
GtoPdb PubChem SID 53801073
PubChem CID 2798
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Search PubMed clinical trials clofilium phosphate
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Wikipedia Clofilium