Basic Information
| VGSC-DB ID | NA0732 | |
|---|---|---|
| PubChem CID | 44391568 | |
| IUPAC Name | N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-N'-[(5-thiophen-2-ylthiophen-2-yl)methyl]propanediamide | |
| Molecular Formula | C25H23N3O4S3 |
|
| Molecular Weight | 525.7g/mol | |
| IC50/EC50* (nM) | 860 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CC(=O)NCc2ccc(-c3cccs3)s2)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C25H23N3O4S3/c26-35(31,32)23-6-2-1-4-20(23)18-9-7-17(8-10-18)15-27-24(29)14-25(30)28-16-19-11-12-22(34-19)21-5-3-13-33-21/h1-13H,14-16H2,(H,27,29)(H,28,30)(H2,26,31,32) | |
| InChI Key | OIEVLXXHZDVSNT-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2005.02.002 | |
| PMID | 15780630 | |
| Authors | Shao, PP; Ok, D; Fisher, MH; Garcia, ML; Kaczorowski, GJ; Li, C; Lyons, KA; Martin, WJ; Meinke, PT; Priest, BT; Smith, MM; Wyvratt, MJ; Ye, F; Parsons, WH | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 35 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| logP | 3.26 | Computed by ADMETlab2.0 |
| logS | -4.24 | Computed by ADMETlab2.0 |
| logD | 2.85 | Computed by ADMETlab2.0 |