Basic Information
| VGSC-DB ID | NA3303 | |
|---|---|---|
| PubChem CID | 72545669 | |
| IUPAC Name | 4-(1-adamantylmethoxy)-5-chloro-2-fluoro-N-methylsulfonylbenzamide | |
| Molecular Formula | C19H23ClFNO4S |
|
| Molecular Weight | 415.9g/mol | |
| IC50/EC50* (nM) | 8870 | |
| Target | Nav1.7 | |
| Binding Site | VSDIV | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H23ClFNO4S/c1-27(24,25)22-18(23)14-5-15(20)17(6-16(14)21)26-10-19-7-11-2-12(8-19)4-13(3-11)9-19/h5-6,11-13H,2-4,7-10H2,1H3,(H,22,23) | |
| InChI Key | BPBGIOCKNVNDRU-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acs.jmedchem.7b01826 | |
| PMID | 29737846 | |
| Authors | Focken, T; Chowdhury, S; Zenova, A; Grimwood, ME; Chabot, C; Sheng, T; Hemeon, I; Decker, SM; Wilson, M; Bichler, P; Jia, Q; Sun, S; Young, C; Lin, S; Goodchild, SJ; Shuart, NG; Chang, E; Xie, Z; Li, B; Khakh, K; Bankar, G; Waldbrook, M; Kwan, R; Nelkenbrecher, K; Karimi Tari, P; Chahal, N; Sojo, L; Robinette, CL; White, AD; Chen, CA; Zhang, Y; Pang, J; Chang, JH; Hackos, DH; Johnson, JP; Cohen, CJ; Ortwine, DF; Sutherlin, DP; Dehnhardt, CM; Safina, BS | |
| Institution | Xenon Pharmaceuticals, Inc. | |
Calculated Properties
| Heavy Atom Count | 27 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 3.97 | Computed by ADMETlab2.0 |
| logS | -5.01 | Computed by ADMETlab2.0 |
| logD | 1.51 | Computed by ADMETlab2.0 |