Basic Information
| NavDB ID | NA3691 | |
|---|---|---|
| PubChem CID | 89761779 | |
| ChEMBL ID | CHEMBL3983724 | |
| IUPAC Name | 4-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide | |
| Molecular Formula | C19H16F3N3O4S2 |
|
| Molecular Weight | 471.5 | |
| IC50/EC50* (nM) | 2000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H16F3N3O4S2/c1-28-16-10-12(19(20,21)22)2-4-14(16)25-7-8-29-17-11-13(3-5-15(17)25)31(26,27)24-18-23-6-9-30-18/h2-6,9-11H,7-8H2,1H3,(H,23,24) | |
| InChI Key | CFWANNDTQNLLHL-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 | 31 | 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 | 5 | Computed by RDKit |
| logP | 3.42 | Computed by ADMETlab3.0 |
| logS | -4.95 | Computed by ADMETlab3.0 |
| logD | 3.28 | Computed by ADMETlab3.0 |
| pKa_acidic | 7.94 | Computed by ADMETlab3.0 |
| pKa_basic | 3.07 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.40 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 98.97 | Computed by ADMETlab3.0 |
| T1/2 | 0.65 | Computed by ADMETlab3.0 |