Basic Information
| VGSC-DB ID | NA0681 | |
|---|---|---|
| PubChem CID | 44236321 | |
| IUPAC Name | 4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)piperidine-1-carboxamide | |
| Molecular Formula | C24H27N5O2 |
|
| Molecular Weight | 417.5g/mol | |
| IC50/EC50* (nM) | >10000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=C(NC1CCc2ccccc2CC1)N1CCC(c2nc(-c3ccccn3)no2)CC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C24H27N5O2/c30-24(26-20-10-8-17-5-1-2-6-18(17)9-11-20)29-15-12-19(13-16-29)23-27-22(28-31-23)21-7-3-4-14-25-21/h1-7,14,19-20H,8-13,15-16H2,(H,26,30) | |
| InChI Key | HRXSTBZYYQOBSY-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm900725r | |
| PMID | 19645482 | |
| Authors | Shen, HC; Ding, FX; Wang, S; Deng, Q; Zhang, X; Chen, Y; Zhou, G; Xu, S; Chen, HS; Tong, X; Tong, V; Mitra, K; Kumar, S; Tsai, C; Stevenson, AS; Pai, LY; Alonso-Galicia, M; Chen, X; Soisson, SM; Roy, S; Zhang, B; Tata, JR; Berger, JP; Colletti, SL | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 3 | Computed by RDKit |
| logP | 3.97 | Computed by ADMETlab2.0 |
| logS | -5.19 | Computed by ADMETlab2.0 |
| logD | 3.72 | Computed by ADMETlab2.0 |