Basic Information
| VGSC-DB ID | NA0778 | |
|---|---|---|
| PubChem CID | 44408928 | |
| IUPAC Name | (1R,2R)-1-N-methyl-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1,2-dicarboxamide | |
| Molecular Formula | C29H30F3N3O5S |
|
| Molecular Weight | 589.6g/mol | |
| IC50/EC50* (nM) | 830 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@@H]1CCC[C@H]1C(=O)NCc1ccc(OC(F)(F)F)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C29H30F3N3O5S/c1-35(18-20-9-13-21(14-10-20)23-5-2-3-8-26(23)41(33,38)39)28(37)25-7-4-6-24(25)27(36)34-17-19-11-15-22(16-12-19)40-29(30,31)32/h2-3,5,8-16,24-25H,4,6-7,17-18H2,1H3,(H,34,36)(H2,33,38,39)/t24-,25-/m1/s1 | |
| InChI Key | KHYNGGVKOMNOKG-JWQCQUIFSA-N | |
| Article DOI | 10.1016/j.bmcl.2009.07.125 | |
| PMID | 19674896 | |
| Authors | Shao, PP; Ye, F; Weber, AE; Li, X; Lyons, KA; Parsons, WH; Garcia, ML; Priest, BT; Smith, MM; Felix, JP; Williams, BS; Kaczorowski, GJ; McGowan, E; Abbadie, C; Martin, WJ; McMasters, DR; Gao, YD | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 41 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| logP | 5.17 | Computed by ADMETlab2.0 |
| logS | -6.71 | Computed by ADMETlab2.0 |
| logD | 3.74 | Computed by ADMETlab2.0 |