Basic Information
| VGSC-DB ID | NA3718 | |
|---|---|---|
| PubChem CID | 90846203 | |
| IUPAC Name | [3-(dimethylamino)-4-methoxyphenyl]-[7-(trifluoromethyl)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl]methanone | |
| Molecular Formula | C26H27F3N4O2 |
|
| Molecular Weight | 484.5g/mol | |
| IC50/EC50* (nM) | 217 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COc1ccc(C(=O)N2CCC3(CC2)Nc2cc(C(F)(F)F)ccc2-n2cccc23)cc1N(C)C | |
| Category | Small molecules | |
| InChI | InChI=1S/C26H27F3N4O2/c1-31(2)21-15-17(6-9-22(21)35-3)24(34)32-13-10-25(11-14-32)23-5-4-12-33(23)20-8-7-18(26(27,28)29)16-19(20)30-25/h4-9,12,15-16,30H,10-11,13-14H2,1-3H3 | |
| InChI Key | RGKGDWOKTINAMY-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2014.09.038 | |
| PMID | 25288187 | |
| Authors | Yang, SW; Ho, GD; Tulshian, D; Bercovici, A; Tan, Z; Hanisak, J; Brumfield, S; Matasi, J; Sun, X; Sakwa, SA; Herr, RJ; Zhou, X; Bridal, T; Urban, M; Vivian, J; Rindgen, D; Sorota, S | |
| Institution | Merck Research Laboratory | |
Calculated Properties
| Heavy Atom Count | 35 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 4.73 | Computed by ADMETlab2.0 |
| logS | -6.27 | Computed by ADMETlab2.0 |
| logD | 3.89 | Computed by ADMETlab2.0 |