Basic Information
| VGSC-DB ID | NA6009 | |
|---|---|---|
| PubChem CID | none | |
| IUPAC Name | (4R,5aS,8R,9S,10S,11aR)-6,9-dihydroxy-9-(hydroxymethyl)octahydro-4,8,11a-(epimethanetriyl)-6,10-epoxyoxocino[4,3-f][1,3,5]oxadiazepin-2(1H)-iminium | |
| Molecular Formula | C11H16N3O6+ |
|
| Molecular Weight | 286.26g/mol | |
| IC50/EC50* (nM) | >100 | |
| Target | Nav1.5 | |
| Binding Site | 1 | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | [NH2+]=C1N[C@@H]2O[C@@H]3C4(O)O[C@H]5C[C@@]3(N1)C2[C@@H](O4)[C@]5(O)CO | |
| Category | Toxins and derivatives | |
| InChI | InChI=1S/C11H15N3O6/c12-8-13-6-4-5-10(16,2-15)3-1-9(4,14-8)7(18-6)11(17,19-3)20-5/h3-7,15-17H,1-2H2,(H3,12,13,14)/p+1/t3-,4?,5+,6+,7-,9+,10-,11?/m0/s1 | |
| InChI Key | UVFGVLMZBRGAFQ-DHJCRYRQSA-O | |
| Article DOI | 10.1111/bph.13985 | |
| PMID | 28832970 | |
| Authors | Tsukamoto T, Chiba Y, Wakamori M, Yamada T, Tsunogae S, Cho Y, Sakakibara R, Imazu T, Tokoro S, Satake Y, Adachi M, Nishikawa T, Yotsu-Yamashita M, Konoki K. | |
| Institution | Tohoku University | |
Calculated Properties
| Heavy Atom Count | 20 | Computed by RDKit |
|---|---|---|
| Ring Count | 6 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 6 | Computed by RDKit |
| Rotatable Bond Count | 1 | Computed by RDKit |
| logP | -1.9469999999999998 | Computed by ADMETlab2.0 |
| logS | -1.825 | Computed by ADMETlab2.0 |
| logD | -0.134 | Computed by ADMETlab2.0 |