Basic Information
| VGSC-DB ID | NA1802 | |
|---|---|---|
| PubChem CID | 66553195 | |
| IUPAC Name | N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine | |
| Molecular Formula | C22H30N2O2S |
|
| Molecular Weight | 386.6g/mol | |
| IC50/EC50* (nM) | 16500 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1 | |
| InChI Key | DMNOVGJWPASQDL-OAQYLSRUSA-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 | 27 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 7 | Computed by RDKit |
| logP | 2.8 | Computed by ADMETlab2.0 |
| logS | -2.95 | Computed by ADMETlab2.0 |
| logD | 2.62 | Computed by ADMETlab2.0 |