Basic Information
| VGSC-DB ID | NA0450 | |
|---|---|---|
| PubChem CID | 16046068 | |
| IUPAC Name | (2S,5R)-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide | |
| Molecular Formula | C18H19FN2O2 |
|
| Molecular Weight | 314.4g/mol | |
| IC50/EC50* (nM) | 23000 | |
| Target | Nav1.3 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN3A_HUMAN | |
| UniProt ID | Q9NY46 | |
| SMILES | NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H19FN2O2/c19-15-4-2-1-3-13(15)11-23-14-7-5-12(6-8-14)16-9-10-17(21-16)18(20)22/h1-8,16-17,21H,9-11H2,(H2,20,22)/t16-,17+/m1/s1 | |
| InChI Key | JESCETIFNOFKEU-SJORKVTESA-N | |
| Article DOI | 10.1021/acs.jmedchem.8b01906 | |
| PMID | 31012583 | |
| Authors | Mulcahy, JV; Pajouhesh, H; Beckley, JT; Delwig, A; Du Bois, J; Hunter, JC | |
| Institution | SiteOne Therapeutics | |
Calculated Properties
| Heavy Atom Count | 23 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 3 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 1.31 | Computed by ADMETlab2.0 |
| logS | -2.47 | Computed by ADMETlab2.0 |
| logD | 2.71 | Computed by ADMETlab2.0 |