Basic Information
| VGSC-DB ID | NA0526 | |
|---|---|---|
| PubChem CID | 24808478 | |
| IUPAC Name | (3aR,5R,6S,7R,7aR)-2-(ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol | |
| Molecular Formula | C9H16N2O4S |
|
| Molecular Weight | 248.3g/mol | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CCNC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1 | |
| InChI Key | PPAIMZHKIXDJRN-FMDGEEDCSA-N | |
| Article DOI | 10.1021/acs.jmedchem.9b01090 | |
| PMID | 31487175 | |
| Authors | Selnick, HG; Hess, JF; Tang, C; Liu, K; Schachter, JB; Ballard, JE; Marcus, J; Klein, DJ; Wang, X; Pearson, M; Savage, MJ; Kaul, R; Li, TS; Vocadlo, DJ; Zhou, Y; Zhu, Y; Mu, C; Wang, Y; Wei, Z; Bai, C; Duffy, JL; McEachern, EJ | |
| Institution | Merck & Co. | |
Calculated Properties
| Heavy Atom Count | 16 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| logP | -0.82 | Computed by ADMETlab2.0 |
| logS | -0.38 | Computed by ADMETlab2.0 |
| logD | -0.7 | Computed by ADMETlab2.0 |