Basic Information
| VGSC-DB ID | NA0745 | |
|---|---|---|
| PubChem CID | 44391649 | |
| IUPAC Name | (1S,2S)-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[3-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide | |
| Molecular Formula | C28H28F3N3O5S |
|
| Molecular Weight | 575.6g/mol | |
| IC50/EC50* (nM) | 1100 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2cccc(OC(F)(F)F)c2)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C28H28F3N3O5S/c29-28(30,31)39-21-6-3-5-19(15-21)17-34-27(36)24-9-4-8-23(24)26(35)33-16-18-11-13-20(14-12-18)22-7-1-2-10-25(22)40(32,37)38/h1-3,5-7,10-15,23-24H,4,8-9,16-17H2,(H,33,35)(H,34,36)(H2,32,37,38)/t23-,24-/m0/s1 | |
| InChI Key | VPHOCCVGAFUUSL-ZEQRLZLVSA-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 | 40 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| logP | 4.94 | Computed by ADMETlab2.0 |
| logS | -5.39 | Computed by ADMETlab2.0 |
| logD | 3.57 | Computed by ADMETlab2.0 |