Basic Information
| VGSC-DB ID | NA1554 | |
|---|---|---|
| PubChem CID | 53362973 | |
| IUPAC Name | N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide | |
| Molecular Formula | C20H20N6O |
|
| Molecular Weight | 360.4g/mol | |
| IC50/EC50* (nM) | 1900 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CC(=O)Nc1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C20H20N6O/c1-14(27)23-17-7-4-8-18(11-17)24-19-21-13-22-20(25-19)26-10-9-15-5-2-3-6-16(15)12-26/h2-8,11,13H,9-10,12H2,1H3,(H,23,27)(H,21,22,24,25) | |
| InChI Key | ZNZCGEXKQOUCKF-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm200018k | |
| PMID | 21634377 | |
| Authors | Bregman, H; Berry, L; Buchanan, JL; Chen, A; Du, B; Feric, E; Hierl, M; Huang, L; Immke, D; Janosky, B; Johnson, D; Li, X; Ligutti, J; Liu, D; Malmberg, A; Matson, D; McDermott, J; Miu, P; Nguyen, HN; Patel, VF; Waldon, D; Wilenkin, B; Zheng, XM; Zou, A; McDonough, SI; DiMauro, EF | |
| Institution | Amgen Inc | |
Calculated Properties
| Heavy Atom Count | 27 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 4 | Computed by RDKit |
| logP | 3.85 | Computed by ADMETlab2.0 |
| logS | -5.13 | Computed by ADMETlab2.0 |
| logD | 3.27 | Computed by ADMETlab2.0 |