hemicholinium-3   

GtoPdb Ligand ID: 4494

Abbreviated name: HC-3
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 58.92
Molecular weight 414.25
XLogP 0.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC1(OCC[N+](C1)(C)C)c1ccc(cc1)c1ccc(cc1)C1(O)OCC[N+](C1)(C)C
Isomeric SMILES OC1(OCC[N+](C1)(C)C)c1ccc(cc1)c1ccc(cc1)C1(O)OCC[N+](C1)(C)C
InChI InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2
InChI Key JIWUESGGKYLPPG-UHFFFAOYSA-N
Selectivity at transporters
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
CHT Hs Inhibitor Inhibition 7.0 – 8.0 pKi - 1
pKi 7.0 – 8.0 (Ki 1x10-7 – 1x10-8 M) [1]
Choline transporter-like 1 Hs Inhibitor Inhibition 3.5 – 4.5 pKi -
pKi 3.5 – 4.5 (Ki 3.1x10-4 – 3.1x10-5 M)
Ligand mentioned in the following text fields