Basic Information
| VGSC-DB ID | NA1596 | |
|---|---|---|
| PubChem CID | 54746913 | |
| IUPAC Name | 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid | |
| Molecular Formula | C18H15F3N2O6 |
|
| Molecular Weight | 412.3g/mol | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COC2 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H15F3N2O6/c19-18(20,21)10-3-1-9(2-4-10)6-23-12-8-29-7-11(12)15(26)14(17(23)28)16(27)22-5-13(24)25/h1-4,26H,5-8H2,(H,22,27)(H,24,25) | |
| InChI Key | YAXLMMDYZWFFAQ-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acsmedchemlett.8b00274 | |
| PMID | 30613325 | |
| Authors | Liu, P; Wang, L; DuBois, BG; Colandrea, VJ; Liu, R; Cai, J; Du, X; Quan, W; Morris, W; Bai, J; Bishwokarma, B; Cheng, M; Piesvaux, J; Ray, K; Alpert, C; Chiu, CS; Zielstorff, M; Metzger, JM; Yang, L; Leung, D; Alleyne, C; Vincent, SH; Pucci, V; Li, X; Crespo, A; Stickens, D; Hale, JJ; Ujjainwalla, F; Sinz, CJ | |
| Institution | Merck & Co., Inc. | |
Calculated Properties
| Heavy Atom Count | 29 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 1.17 | Computed by ADMETlab2.0 |
| logS | -3.95 | Computed by ADMETlab2.0 |
| logD | 0.9 | Computed by ADMETlab2.0 |