Basic Information
| VGSC-DB ID | NA5587 | |
|---|---|---|
| PubChem CID | 145962677 | |
| IUPAC Name | 5-[4-[5-(azetidin-1-ylsulfonyl)-1H-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-chloro-2-(2-methylpropoxy)pyridine | |
| Molecular Formula | C21H24ClN5O4S |
|
| Molecular Weight | 478.0g/mol | |
| IC50/EC50* (nM) | 2600 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COc1cc(-c2n[nH]c(S(=O)(=O)N3CCC3)n2)ccc1-c1cnc(OCC(C)C)c(Cl)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H24ClN5O4S/c1-13(2)12-31-20-17(22)9-15(11-23-20)16-6-5-14(10-18(16)30-3)19-24-21(26-25-19)32(28,29)27-7-4-8-27/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,24,25,26) | |
| InChI Key | KHGMUIWVIUCUBB-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2018.04.035 | |
| PMID | 29709252 | |
| Authors | Boezio, AA; Andrews, K; Boezio, C; Chu-Moyer, M; Copeland, KW; DiMauro, EF; Foti, RS; Fremeau, RT; Gao, H; Geuns-Meyer, S; Graceffa, RF; Gunaydin, H; Huang, H; La, DS; Ligutti, J; Moyer, BD; Peterson, EA; Yu, V; Weiss, MM | |
| Institution | Amgen Inc | |
Calculated Properties
| Heavy Atom Count | 32 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 4.67 | Computed by ADMETlab2.0 |
| logS | -5.13 | Computed by ADMETlab2.0 |
| logD | 3.88 | Computed by ADMETlab2.0 |