Basic Information
| VGSC-DB ID | NA1733 | |
|---|---|---|
| PubChem CID | 58118983 | |
| IUPAC Name | 6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine | |
| Molecular Formula | C14H7F6N3O |
|
| Molecular Weight | 347.21g/mol | |
| IC50/EC50* (nM) | 333 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C14H7F6N3O/c15-13(16,17)12-22-21-11-6-3-9(7-23(11)12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H | |
| InChI Key | FEVBKJITJDHASC-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2016.03.096 | |
| PMID | 27038498 | |
| Authors | Koltun, DO; Parkhill, EQ; Elzein, E; Kobayashi, T; Jiang, RH; Li, X; Perry, TD; Avila, B; Wang, WQ; Hirakawa, R; Smith-Maxwell, C; Wu, L; Dhalla, AK; Rajamani, S; Mollova, N; Stafford, B; Tang, J; Belardinelli, L; Zablocki, JA | |
| Institution | Gilead Sciences Inc | |
Calculated Properties
| Heavy Atom Count | 24 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | 4.5 | Computed by ADMETlab2.0 |
| logS | -5.7 | Computed by ADMETlab2.0 |
| logD | 4.02 | Computed by ADMETlab2.0 |