Basic Information
| VGSC-DB ID | NA4405 | |
|---|---|---|
| PubChem CID | 121455652 | |
| IUPAC Name | (1S,3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-dimethylcyclopentane-1-carboxylic acid | |
| Molecular Formula | C27H25F3N6O3 |
|
| Molecular Weight | 538.5g/mol | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | C[C@]1(C(=O)O)CC[C@@](C)(c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C27H25F3N6O3/c1-25(8-9-26(2,14-25)24(38)39)23-35-19(20-21(31)33-11-12-36(20)23)15-3-5-16(6-4-15)22(37)34-18-13-17(7-10-32-18)27(28,29)30/h3-7,10-13H,8-9,14H2,1-2H3,(H2,31,33)(H,38,39)(H,32,34,37)/t25-,26+/m1/s1 | |
| InChI Key | SXVSUPYHNNTUMY-FTJBHMTQSA-N | |
| Article DOI | 10.1016/j.bmcl.2016.11.079 | |
| PMID | 28254166 | |
| Authors | Gao, X; Wang, J; Liu, J; Guiadeen, D; Krikorian, A; Boga, SB; Alhassan, AB; Selyutin, O; Yu, W; Yu, Y; Anand, R; Liu, S; Yang, C; Wu, H; Cai, J; Cooper, A; Zhu, H; Maloney, K; Gao, YD; Fischmann, TO; Presland, J; Mansueto, M; Xu, Z; Leccese, E; Zhang-Hoover, J; Knemeyer, I; Garlisi, CG; Bays, N; Stivers, P; Brandish, PE; Hicks, A; Kim, R; Kozlowski, JA | |
| Institution | Merck & Co. 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 | 3 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 3.44 | Computed by ADMETlab2.0 |
| logS | -4.73 | Computed by ADMETlab2.0 |
| logD | 2.42 | Computed by ADMETlab2.0 |