LUF6200   

GtoPdb Ligand ID: 7847

Compound class: Synthetic organic
Comment: The chemical structure shown here was drawn from [1]. LUF6200 acts as an inhibitory allosteric modulator of the human ether-à-go-go (hERG) K+ channel, with respect to astemizole and dofetilide, but displays positive co-operativity with K+ ions [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 104.11
Molecular weight 359.15
XLogP 3.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCN(CCc1ccc(cc1)N(=O)=O)CCOc1ccc(cc1)N(=O)=O
Isomeric SMILES CCN(CCc1ccc(cc1)N(=O)=O)CCOc1ccc(cc1)N(=O)=O
InChI InChI=1S/C18H21N3O5/c1-2-19(12-11-15-3-5-16(6-4-15)20(22)23)13-14-26-18-9-7-17(8-10-18)21(24)25/h3-10H,2,11-14H2,1H3
InChI Key DNTKZECWRGSWKD-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
ethyl[2-(4-nitrophenoxy)ethyl][2-(4-nitrophenyl)ethyl]amine
Database Links
GtoPdb PubChem SID 223366177
PubChem CID 86277846
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