Basic Information
| VGSC-DB ID | NA5855 | |
|---|---|---|
| PubChem CID | 155547694 | |
| IUPAC Name | 3-[5-chloro-6-(2-methylpropoxy)pyridin-3-yl]-1-methyl-N-methylsulfonylpyrrolo[3,2-b]pyridine-6-carboxamide | |
| Molecular Formula | C19H21ClN4O4S |
|
| Molecular Weight | 436.9g/mol | |
| IC50/EC50* (nM) | 7820 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)cnc23)cc1Cl | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H21ClN4O4S/c1-11(2)10-28-19-15(20)5-12(7-22-19)14-9-24(3)16-6-13(8-21-17(14)16)18(25)23-29(4,26)27/h5-9,11H,10H2,1-4H3,(H,23,25) | |
| InChI Key | OKYGAOGCQMSEQD-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acs.jmedchem.8b01550 | |
| PMID | 30576602 | |
| Authors | Luo, G; Chen, L; Easton, A; Newton, A; Bourin, C; Shields, E; Mosure, K; Soars, MG; Knox, RJ; Matchett, M; Pieschl, RL; Post-Munson, DJ; Wang, S; Herrington, J; Graef, J; Newberry, K; Sivarao, DV; Senapati, A; Bristow, LJ; Meanwell, NA; Thompson, LA; Dzierba, C | |
| Institution | Bristol-Myers Squibb Research and Development | |
Calculated Properties
| Heavy Atom Count | 29 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 2.55 | Computed by ADMETlab2.0 |
| logS | -4.36 | Computed by ADMETlab2.0 |
| logD | 0.72 | Computed by ADMETlab2.0 |