Basic Information
| VGSC-DB ID | NA1491 | |
|---|---|---|
| PubChem CID | 53318774 | |
| IUPAC Name | 1-[3-[2-fluoro-6-(trifluoromethoxy)phenyl]phenyl]pyrazole-3,5-dicarboxamide | |
| Molecular Formula | C18H12F4N4O3 |
|
| Molecular Weight | 408.3g/mol | |
| IC50/EC50* (nM) | 802 | |
| Target | Nav1.8 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | NC(=O)c1cc(C(N)=O)n(-c2cccc(-c3c(F)cccc3OC(F)(F)F)c2)n1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C18H12F4N4O3/c19-11-5-2-6-14(29-18(20,21)22)15(11)9-3-1-4-10(7-9)26-13(17(24)28)8-12(25-26)16(23)27/h1-8H,(H2,23,27)(H2,24,28) | |
| InChI Key | HGMBLKLOKFTAOU-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2010.10.017 | |
| PMID | 21106456 | |
| Authors | Tyagarajan, S; Chakravarty, PK; Zhou, B; Taylor, B; Eid, R; Fisher, MH; Parsons, WH; Wyvratt, MJ; Lyons, KA; Klatt, T; Li, X; Kumar, S; Williams, B; Felix, J; Priest, BT; Brochu, RM; Warren, V; Smith, M; Garcia, M; Kaczorowski, GJ; Martin, WJ; Abbadie, C; McGowan, E; Jochnowitz, N; Weber, A; Duffy, JL | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 29 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 2.88 | Computed by ADMETlab2.0 |
| logS | -6.08 | Computed by ADMETlab2.0 |
| logD | 3.15 | Computed by ADMETlab2.0 |