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].
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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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
InChI Key OJKONCJPCULNOW-DYVFJYSZSA-N
References
1. Shinozuka T, Kobayashi H, Suzuki S, Tanaka K, Karanjule N, Hayashi N, Tsuda T, Tokumaru E, Inoue M, Ueda K et al.. (2020)
Discovery of DS-1971a, a Potent, Selective NaV1.7 Inhibitor.
J. Med. Chem., [Epub ahead of print]. [PMID:32392056]