Basic Information
| VGSC-DB ID | NA0739 | |
|---|---|---|
| PubChem CID | 44391609 | |
| IUPAC Name | (1S,2S)-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide | |
| Molecular Formula | C28H28F3N3O5S |
|
| Molecular Weight | 575.6g/mol | |
| IC50/EC50* (nM) | 300 | |
| 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)NCc2ccc(OC(F)(F)F)cc2)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C28H28F3N3O5S/c29-28(30,31)39-21-14-10-19(11-15-21)17-34-27(36)24-6-3-5-23(24)26(35)33-16-18-8-12-20(13-9-18)22-4-1-2-7-25(22)40(32,37)38/h1-2,4,7-15,23-24H,3,5-6,16-17H2,(H,33,35)(H,34,36)(H2,32,37,38)/t23-,24-/m0/s1 | |
| InChI Key | ZRVISOBUJANNIH-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 | 4.89 | Computed by ADMETlab2.0 |
| logS | -5.43 | Computed by ADMETlab2.0 |
| logD | 3.53 | Computed by ADMETlab2.0 |