Basic Information
| VGSC-DB ID | NA6054 | |
|---|---|---|
| PubChem CID | 40585 | |
| IUPAC Name | [(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate | |
| Molecular Formula | C22H19Br2NO3 |
|
| Molecular Weight | 505.2g/mol | |
| IC50/EC50* (nM) | 169824.4* | |
| Target | Nav1.8 | |
| Binding Site | 7 | |
| Organism | Human | |
| UniProt Name | SCNAA_HUMAN | |
| UniProt ID | Q9Y5Y9 | |
| SMILES | CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 | |
| InChI Key | OWZREIFADZCYQD-NSHGMRRFSA-N | |
| Article DOI | 10.1371/journal.pone.0213751 | |
| PMID | 30856233 | |
| Authors | Tay B, Stewart TA, Davis FM, Deuis JR, Vetter I | |
| Institution | The University of Queensland | |
Calculated Properties
| Heavy Atom Count | 28 | 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 | 6 | Computed by RDKit |
| logP | 6.343999999999999 | Computed by ADMETlab2.0 |
| logS | -7.931 | Computed by ADMETlab2.0 |
| logD | Computed by ADMETlab2.0 |