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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide
Synonyms Click here for help
compound 6o [PMID: 32392056]
Database Links Click here for help
BindingDB Ligand 258146
GtoPdb PubChem SID 405560464
PubChem CID 71711862
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