Basic Information
| VGSC-DB ID | NA0183 | |
|---|---|---|
| PubChem CID | 4879545 | |
| IUPAC Name | N-(2-morpholin-4-ylphenyl)-2-quinolin-8-yloxyacetamide | |
| Molecular Formula | C21H21N3O3 |
|
| Molecular Weight | 363.4g/mol | |
| IC50/EC50* (nM) | 980 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=C(COc1cccc2cccnc12)Nc1ccccc1N1CCOCC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H21N3O3/c25-20(15-27-19-9-3-5-16-6-4-10-22-21(16)19)23-17-7-1-2-8-18(17)24-11-13-26-14-12-24/h1-10H,11-15H2,(H,23,25) | |
| InChI Key | ZJRDHGFMVANNGO-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2017.06.054 | |
| PMID | 28684121 | |
| Authors | Schenkel, LB; DiMauro, EF; Nguyen, HN; Chakka, N; Du, B; Foti, RS; Guzman-Perez, A; Jarosh, M; La, DS; Ligutti, J; Milgram, BC; Moyer, BD; Peterson, EA; Roberts, J; Yu, VL; Weiss, MM | |
| Institution | Amgen Inc | |
Calculated Properties
| Heavy Atom Count | 27 | 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 | 5 | Computed by RDKit |
| logP | 2.25 | Computed by ADMETlab2.0 |
| logS | -3.57 | Computed by ADMETlab2.0 |
| logD | 2.42 | Computed by ADMETlab2.0 |