Basic Information
| VGSC-DB ID | NA5401 | |
|---|---|---|
| PubChem CID | 137646053 | |
| IUPAC Name | 5-chloro-4-[5-(3-chloro-2-fluorophenyl)-3-fluoropyrrolo[2,3-b]pyridin-1-yl]-2-fluoro-N-methylsulfonylbenzamide | |
| Molecular Formula | C21H12Cl2F3N3O3S |
|
| Molecular Weight | 514.3g/mol | |
| IC50/EC50* (nM) | 40 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2cc(F)c3cc(-c4cccc(Cl)c4F)cnc32)cc1F | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H12Cl2F3N3O3S/c1-33(31,32)28-21(30)13-6-15(23)18(7-16(13)24)29-9-17(25)12-5-10(8-27-20(12)29)11-3-2-4-14(22)19(11)26/h2-9H,1H3,(H,28,30) | |
| InChI Key | LVGGXPAEQLLHIW-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acsmedchemlett.7b00048 | |
| PMID | 28337315 | |
| Authors | Blass, B | |
| Institution | Temple University | |
Calculated Properties
| Heavy Atom Count | 33 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 4.54 | Computed by ADMETlab2.0 |
| logS | -6.02 | Computed by ADMETlab2.0 |
| logD | 1.3 | Computed by ADMETlab2.0 |