Basic Information
| VGSC-DB ID | NA3798 | |
|---|---|---|
| PubChem CID | 117749324 | |
| IUPAC Name | 1-[2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyrimidin-2-ylquinoline-6-sulfonamide | |
| Molecular Formula | C27H19F3N4O4S |
|
| Molecular Weight | 552.5g/mol | |
| IC50/EC50* (nM) | >42500 | |
| Target | Nav1.4 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN4A_HUMAN | |
| UniProt ID | P35499 | |
| SMILES | COc1cc(-c2cccc(C(F)(F)F)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ncccn3)ccc21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C27H19F3N4O4S/c1-38-24-16-18(17-4-2-5-20(14-17)27(28,29)30)6-9-23(24)34-22-10-8-21(15-19(22)7-11-25(34)35)39(36,37)33-26-31-12-3-13-32-26/h2-16H,1H3,(H,31,32,33) | |
| InChI Key | HSOCYPPAQYZHMJ-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acs.jmedchem.6b01850 | |
| PMID | 28324649 | |
| Authors | Graceffa, RF; Boezio, AA; Able, J; Altmann, S; Berry, LM; Boezio, C; Butler, JR; Chu-Moyer, M; Cooke, M; DiMauro, EF; Dineen, TA; Feric Bojic, E; Foti, RS; Fremeau, RT; Guzman-Perez, A; Gao, H; Gunaydin, H; Huang, H; Huang, L; Ilch, C; Jarosh, M; Kornecook, T; Kreiman, CR; La, DS; Ligutti, J; Milgram, BC; Lin, MJ; Marx, IE; Nguyen, HN; Peterson, EA; Rescourio, G; Roberts, J; Schenkel, L; Shimanovich, R; Sparling, BA; Stellwagen, J; Taborn, K; Vaida, KR; Wang, J; Yeoman, J; Yu, V; Zhu, D; Moyer, BD; Weiss, MM | |
| Institution | Amgen Inc | |
Calculated Properties
| Heavy Atom Count | 39 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 3.98 | Computed by ADMETlab2.0 |
| logS | -5.53 | Computed by ADMETlab2.0 |
| logD | 1.93 | Computed by ADMETlab2.0 |