Basic Information
| NavDB ID | NA4383 | |
|---|---|---|
| PubChem CID | 121333858 | |
| ChEMBL ID | CHEMBL4088795 | |
| IUPAC Name | 1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide | |
| Molecular Formula | C26H19ClFN3O4S |
|
| Molecular Weight | 524.0 | |
| IC50/EC50* (nM) | 60 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | COc1cc(-c2ccc(Cl)c(C)c2)c(F)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12 | |
| Category | Small molecules | |
| InChI | InChI=1S/C26H19ClFN3O4S/c1-15-11-16(3-6-22(15)27)20-14-24(34-2)21(13-23(20)28)26-19-5-4-18(12-17(19)7-9-29-26)36(32,33)31-25-8-10-35-30-25/h3-14H,1-2H3,(H,30,31) | |
| InChI Key | MZCDRAVLFTZKGK-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acs.jmedchem.6b01851 | |
| PMID | 28287723 | |
| Authors | Weiss, MM; Dineen, TA; Marx, IE; Altmann, S; Boezio, A; Bregman, H; Chu-Moyer, M; DiMauro, EF; Feric Bojic, E; Foti, RS; Gao, H; Graceffa, R; Gunaydin, H; Guzman-Perez, A; Huang, H; Huang, L; Jarosh, M; Kornecook, T; Kreiman, CR; Ligutti, J; La, DS; Lin, MJ; Liu, D; Moyer, BD; Nguyen, HN; Peterson, EA; Rose, PE; Taborn, K; Youngblood, BD; Yu, V; Fremeau, RT | |
| Institution | Amgen Inc | |
Calculated Properties
| Heavy Atom Count | 36 | 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 | 6 | Computed by RDKit |
| logP | 4.67 | Computed by ADMETlab3.0 |
| logS | -5.56 | Computed by ADMETlab3.0 |
| logD | 3.40 | Computed by ADMETlab3.0 |
| pKa_acidic | 9.84 | Computed by ADMETlab3.0 |
| pKa_basic | 4.57 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.50 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 99.11 | Computed by ADMETlab3.0 |
| T1/2 | 0.80 | Computed by ADMETlab3.0 |