Basic Information
| VGSC-DB ID | NA0712 | |
|---|---|---|
| PubChem CID | 44391509 | |
| IUPAC Name | (1S,2S)-1-N,2-N-dimethyl-2-N-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]cyclopentane-1,2-dicarboxamide | |
| Molecular Formula | C31H33N3O4S3 |
|
| Molecular Weight | 607.8g/mol | |
| IC50/EC50* (nM) | >10000 | |
| 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)N(C)Cc1ccc(-c2cccs2)s1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C31H33N3O4S3/c1-33(19-21-12-14-22(15-13-21)24-7-3-4-11-29(24)41(32,37)38)30(35)25-8-5-9-26(25)31(36)34(2)20-23-16-17-28(40-23)27-10-6-18-39-27/h3-4,6-7,10-18,25-26H,5,8-9,19-20H2,1-2H3,(H2,32,37,38)/t25-,26-/m0/s1 | |
| InChI Key | OIZIQJRMLLPDCV-UIOOFZCWSA-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 | 41 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| logP | 5.7 | Computed by ADMETlab2.0 |
| logS | -7.19 | Computed by ADMETlab2.0 |
| logD | 3.44 | Computed by ADMETlab2.0 |