Basic Information
| VGSC-DB ID | NA3306 | |
|---|---|---|
| PubChem CID | 72712370 | |
| IUPAC Name | 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-(thiophen-2-ylmethyl)ethanamine | |
| Molecular Formula | C21H28N2OS |
|
| Molecular Weight | 356.5g/mol | |
| IC50/EC50* (nM) | 9000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | c1ccc([C@]2(CCNCc3cccs3)CCOC3(CCCC3)C2)nc1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H28N2OS/c1-4-12-23-19(7-1)20(10-13-22-16-18-6-5-15-25-18)11-14-24-21(17-20)8-2-3-9-21/h1,4-7,12,15,22H,2-3,8-11,13-14,16-17H2/t20-/m1/s1 | |
| InChI Key | PJLIHYXPEOMIMJ-HXUWFJFHSA-N | |
| Article DOI | 10.1021/jm4010829 | |
| PMID | 24063433 | |
| Authors | Chen, XT; Pitis, P; Liu, G; Yuan, C; Gotchev, D; Cowan, CL; Rominger, DH; Koblish, M; Dewire, SM; Crombie, AL; Violin, JD; Yamashita, DS | |
| Institution | Trevena, Inc. | |
Calculated Properties
| Heavy Atom Count | 25 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 2.85 | Computed by ADMETlab2.0 |
| logS | -2.9 | Computed by ADMETlab2.0 |
| logD | 2.61 | Computed by ADMETlab2.0 |