Basic Information
| VGSC-DB ID | NA0823 | |
|---|---|---|
| PubChem CID | 44447258 | |
| IUPAC Name | tert-butyl N-[(2R)-1-oxo-3-[2-(trifluoromethyl)phenyl]-1-[[3-(1,1,1-trifluoropropan-2-yl)imidazo[4,5-b]pyridin-2-yl]methylamino]propan-2-yl]carbamate | |
| Molecular Formula | C25H27F6N5O3 |
|
| Molecular Weight | 559.5g/mol | |
| IC50/EC50* (nM) | >1000 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CC(n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc21)C(F)(F)F | |
| Category | Small molecules | |
| InChI | InChI=1S/C25H27F6N5O3/c1-14(24(26,27)28)36-19(34-17-10-7-11-32-20(17)36)13-33-21(37)18(35-22(38)39-23(2,3)4)12-15-8-5-6-9-16(15)25(29,30)31/h5-11,14,18H,12-13H2,1-4H3,(H,33,37)(H,35,38)/t14?,18-/m1/s1 | |
| InChI Key | ZTCKQSAZMKMDHE-XPKAQORNSA-N | |
| Article DOI | 10.1016/j.bmcl.2008.01.047 | |
| PMID | 18243692 | |
| Authors | London, C; Hoyt, SB; Parsons, WH; Williams, BS; Warren, VA; Tschirret-Guth, R; Smith, MM; Priest, BT; McGowan, E; Martin, WJ; Lyons, KA; Li, X; Karanam, BV; Jochnowitz, N; Garcia, ML; Felix, JP; Dean, B; Abbadie, C; Kaczorowski, GJ; Duffy, JL | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 39 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 4.63 | Computed by ADMETlab2.0 |
| logS | -4.27 | Computed by ADMETlab2.0 |
| logD | 4.12 | Computed by ADMETlab2.0 |