Basic Information
| VGSC-DB ID | NA0829 | |
|---|---|---|
| PubChem CID | 44447267 | |
| IUPAC Name | tert-butyl N-[(2R)-1-oxo-1-[[3-[(1S)-1-phenylethyl]imidazo[4,5-b]pyridin-2-yl]methylamino]-3-[2-(trifluoromethyl)phenyl]propan-2-yl]carbamate | |
| Molecular Formula | C30H32F3N5O3 |
|
| Molecular Weight | 567.6g/mol | |
| IC50/EC50* (nM) | 255 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | C[C@@H](c1ccccc1)n1c(CNC(=O)[C@@H](Cc2ccccc2C(F)(F)F)NC(=O)OC(C)(C)C)nc2cccnc21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C30H32F3N5O3/c1-19(20-11-6-5-7-12-20)38-25(36-23-15-10-16-34-26(23)38)18-35-27(39)24(37-28(40)41-29(2,3)4)17-21-13-8-9-14-22(21)30(31,32)33/h5-16,19,24H,17-18H2,1-4H3,(H,35,39)(H,37,40)/t19-,24+/m0/s1 | |
| InChI Key | GCVRLFSAZVKLNE-YADARESESA-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 | 41 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 5.26 | Computed by ADMETlab2.0 |
| logS | -4.75 | Computed by ADMETlab2.0 |
| logD | 4.16 | Computed by ADMETlab2.0 |