Basic Information
| VGSC-DB ID | NA5968 | |
|---|---|---|
| PubChem CID | 75202326 | |
| IUPAC Name | [(1R)-1-[(1R,7R,9R)-7-(methoxymethoxy)-11-methyl-5,14-dioxa-11-azatetracyclo[7.5.3.01,9.02,6]heptadeca-2(6),3,16-trien-17-yl]ethyl] naphthalene-1-carboxylate | |
| Molecular Formula | C30H33NO6 |
|
| Molecular Weight | 503.6g/mol | |
| IC50/EC50* (nM) | 17400 | |
| Target | Nav1.4 | |
| Binding Site | 2 | |
| Organism | Rat | |
| UniProt Name | SCN4A_RAT | |
| UniProt ID | P15390 | |
| SMILES | COCO[C@@H]1C[C@@]23CN(C)CCO[C@@]2(CC=C3[C@@H](C)OC(=O)c2cccc3ccccc23)c2ccoc21 | |
| Category | Toxins and derivatives | |
| InChI | InChI=1S/C30H33NO6/c1-20(37-28(32)23-10-6-8-21-7-4-5-9-22(21)23)24-11-13-30-25-12-15-34-27(25)26(35-19-33-3)17-29(24,30)18-31(2)14-16-36-30/h4-12,15,20,26H,13-14,16-19H2,1-3H3/t20-,26-,29+,30+/m1/s1 | |
| InChI Key | AVIHKEIPFAESNB-KFROVOJPSA-N | |
| Article DOI | 10.1021/acschemneuro.6b00212 | |
| PMID | 27501251 | |
| Authors | Toma T, Logan MM, Menard F, Devlin AS, Du Bois J. | |
| Institution | Stanford University | |
Calculated Properties
| Heavy Atom Count | 37 | Computed by RDKit |
|---|---|---|
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 0 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 4.468 | Computed by ADMETlab2.0 |
| logS | -5.476 | Computed by ADMETlab2.0 |
| logD | 3.487 | Computed by ADMETlab2.0 |