DS-1971a   Click here for help

GtoPdb Ligand ID: 11023

Synonyms: compound 6o [PMID: 32392056]
Compound class: Synthetic organic
Comment: DS-1971a is a selective NaV1.7 inhibitor that was developed for peripheral neuropathic pain [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 107.38
Molecular weight 465.1
XLogP 3.64
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Clc1cc(c(cc1O[C@H]1CCCC[C@@H]1c1ccnn1C)F)S(=O)(=O)Nc1ccncn1
Isomeric SMILES Clc1cc(c(cc1O[C@H]1CCCC[C@@H]1c1ccnn1C)F)S(=O)(=O)Nc1ccncn1
InChI InChI=1S/C20H21ClFN5O3S/c1-27-16(6-9-25-27)13-4-2-3-5-17(13)30-18-11-15(22)19(10-14(18)21)31(28,29)26-20-7-8-23-12-24-20/h6-13,17H,2-5H2,1H3,(H,23,24,26)/t13-,17+/m1/s1
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Nav1.7 Hs Inhibitor Inhibition 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.45x10-8 M) [1]
Nav1.7 Mm Inhibitor Inhibition 7.6 pIC50 - 1
pIC50 7.6 (IC50 2.65x10-8 M) [1]