Basic Information
| VGSC-DB ID | NA0186 | |
|---|---|---|
| PubChem CID | 5284627 | |
| IUPAC Name | [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate | |
| Molecular Formula | C12H21NO8S |
|
| Molecular Weight | 339.36g/mol | |
| IC50/EC50* (nM) | 97000 | |
| Target | Nav1.2 | |
| Binding Site | unknown | |
| Organism | Rat | |
| UniProt Name | SCN2A_RAT | |
| UniProt ID | P04775 | |
| SMILES | CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 | |
| InChI Key | KJADKKWYZYXHBB-XBWDGYHZSA-N | |
| Article DOI | 10.1021/jm801432r | |
| PMID | 19388676 | |
| Authors | Parker, MH; Smith-Swintosky, VL; McComsey, DF; Huang, Y; Brenneman, D; Klein, B; Malatynska, E; White, HS; Milewski, ME; Herb, M; Finley, MF; Liu, Y; Lubin, ML; Qin, N; Iannucci, R; Leclercq, L; Cuyckens, F; Reitz, AB; Maryanoff, BE | |
| Institution | Johnson & Johnson Pharmaceutical Research & Development | |
Calculated Properties
| Heavy Atom Count | 22 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 8 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 0.86 | Computed by ADMETlab2.0 |
| logS | -2.51 | Computed by ADMETlab2.0 |
| logD | 1.42 | Computed by ADMETlab2.0 |