Basic Information
| NavDB ID | NA5994 | |
|---|---|---|
| PubChem CID | none | |
| ChEMBL ID | none | |
| IUPAC Name | (4S,6R,7S,10S,10aS,11R)-6,11-dihydroxy-6-methyl-9-oxooctahydro-4,10-epoxy-7,10a-methanooxocino[4,5-d]pyrimidin-2(1H)-iminium | |
| Molecular Formula | C11H16N3O5+ |
|
| Molecular Weight | 270.26 | |
| IC50/EC50* (nM) | >100 | |
| Target | Nav1.4 | |
| Binding Site | 1 | |
| Organism | Human | |
| UniProt Name | SCN4A_HUMAN | |
| UniProt ID | P35499 | |
| SMILES | C[C@@]1(O)CC2[C@H]3NC(=[NH2+])N[C@@]24[C@H](O3)C(=O)O[C@H]1[C@@H]4O | |
| Category | Toxins and derivatives | |
| InChI | InChI=1S/C11H15N3O5/c1-10(17)2-3-7-13-9(12)14-11(3)4(15)5(10)19-8(16)6(11)18-7/h3-7,15,17H,2H2,1H3,(H3,12,13,14)/p+1/t3?,4-,5-,6+,7-,10+,11-/m0/s1 | |
| InChI Key | QAJCBTWEGXCQIY-ZPWVBNHSSA-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 | 19 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 5 | Computed by RDKit |
| Rotatable Bond Count | 0 | Computed by RDKit |
| logP | -1.05 | Computed by ADMETlab3.0 |
| logS | -1.39 | Computed by ADMETlab3.0 |
| logD | -0.40 | Computed by ADMETlab3.0 |
| pKa_acidic | 7.26 | Computed by ADMETlab3.0 |
| pKa_basic | 2.97 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 0.01 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 5.67 | Computed by ADMETlab3.0 |
| T1/2 | 2.58 | Computed by ADMETlab3.0 |