Basic Information
| VGSC-DB ID | NA0737 | |
|---|---|---|
| PubChem CID | 44391591 | |
| IUPAC Name | (1S,2S)-1-N-methyl-1-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2-N-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1,2-dicarboxamide | |
| Molecular Formula | C29H30F3N3O4S |
|
| Molecular Weight | 573.6g/mol | |
| IC50/EC50* (nM) | 2500 | |
| 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(C(F)(F)F)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C29H30F3N3O4S/c1-35(18-20-9-13-21(14-10-20)23-5-2-3-8-26(23)40(33,38)39)28(37)25-7-4-6-24(25)27(36)34-17-19-11-15-22(16-12-19)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-/m0/s1 | |
| InChI Key | SVRYYFVIVJUSCV-DQEYMECFSA-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 | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 4.6 | Computed by ADMETlab2.0 |
| logS | -6.17 | Computed by ADMETlab2.0 |
| logD | 3.45 | Computed by ADMETlab2.0 |