Basic Information
| VGSC-DB ID | NA0231 | |
|---|---|---|
| PubChem CID | 9985365 | |
| IUPAC Name | 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-2H-pyridine-4-carboxylic acid | |
| Molecular Formula | C30H27F3N4O4 |
|
| Molecular Weight | 564.6g/mol | |
| IC50/EC50* (nM) | 25000 | |
| Target | Nav1.5 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=CN(c3nccc(C(F)(F)F)n3)CCC2C(=O)O)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C30H27F3N4O4/c1-19-25(35-27(41-19)21-7-3-2-4-8-21)12-15-40-23-9-5-6-20(17-23)16-22-18-37(14-11-24(22)28(38)39)29-34-13-10-26(36-29)30(31,32)33/h2-10,13,17-18,24H,11-12,14-16H2,1H3,(H,38,39) | |
| InChI Key | IEGYKDPCLABPHO-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2017.03.085 | |
| PMID | 28389149 | |
| Authors | Roecker, AJ; Egbertson, M; Jones, KLG; Gomez, R; Kraus, RL; Li, Y; Koser, AJ; Urban, MO; Klein, R; Clements, M; Panigel, J; Daley, C; Wang, J; Finger, EN; Majercak, J; Santarelli, V; Gregan, I; Cato, M; Filzen, T; Jovanovska, A; Wang, YH; Wang, D; Joyce, LA; Sherer, EC; Peng, X; Wang, X; Sun, H; Coleman, PJ; Houghton, AK; Layton, ME | |
| Institution | Department of Discovery Chemistry Merck & Co. | |
Calculated Properties
| Heavy Atom Count | 41 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 9 | Computed by RDKit |
| logP | 4.82 | Computed by ADMETlab2.0 |
| logS | -5.09 | Computed by ADMETlab2.0 |
| logD | 4.42 | Computed by ADMETlab2.0 |