Basic Information
| VGSC-DB ID | NA0353 | |
|---|---|---|
| PubChem CID | 11327981 | |
| IUPAC Name | (2S,3S)-N-[[(1R)-6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methyl]-2-phenylpiperidin-3-amine | |
| Molecular Formula | C24H29F3N2O2 |
|
| Molecular Weight | 434.5g/mol | |
| IC50/EC50* (nM) | 48 | |
| Target | Nav1.2 | |
| Binding Site | 2 | |
| Organism | Rat | |
| UniProt Name | SCN2A_RAT | |
| UniProt ID | P04775 | |
| SMILES | COc1cc2c(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)[C@](C)(C(F)(F)F)OCC2 | |
| Category | Small molecules | |
| InChI | InChI=1S/C24H29F3N2O2/c1-23(24(25,26)27)19-13-18(21(30-2)14-17(19)10-12-31-23)15-29-20-9-6-11-28-22(20)16-7-4-3-5-8-16/h3-5,7-8,13-14,20,22,28-29H,6,9-12,15H2,1-2H3/t20-,22-,23+/m0/s1 | |
| InChI Key | ODEBBNRINYMIRX-ACIOBRDBSA-N | |
| Article DOI | 10.1016/j.bmc.2008.06.047 | |
| PMID | 18640044 | |
| Authors | Shishido, Y; Wakabayashi, H; Koike, H; Ueno, N; Nukui, S; Yamagishi, T; Murata, Y; Naganeo, F; Mizutani, M; Shimada, K; Fujiwara, Y; Sakakibara, A; Suga, O; Kusano, R; Ueda, S; Kanai, Y; Tsuchiya, M; Satake, K | |
| Institution | Pfizer Inc | |
Calculated Properties
| Heavy Atom Count | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 4 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 4.36 | Computed by ADMETlab2.0 |
| logS | -3.8 | Computed by ADMETlab2.0 |
| logD | 3.38 | Computed by ADMETlab2.0 |