Basic Information
| VGSC-DB ID | NA1125 | |
|---|---|---|
| PubChem CID | 45273380 | |
| IUPAC Name | N-(2-phenylcyclopropyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide | |
| Molecular Formula | C22H23N5O2 |
|
| Molecular Weight | 389.4g/mol | |
| IC50/EC50* (nM) | >10000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccncc3)no2)CC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C22H23N5O2/c28-22(24-19-14-18(19)15-4-2-1-3-5-15)27-12-8-17(9-13-27)21-25-20(26-29-21)16-6-10-23-11-7-16/h1-7,10-11,17-19H,8-9,12-14H2,(H,24,28) | |
| InChI Key | BLVRDPUKIXDEBG-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 | 29 | 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 | 4 | Computed by RDKit |
| logP | 3.38 | Computed by ADMETlab2.0 |
| logS | -4.35 | Computed by ADMETlab2.0 |
| logD | 3.36 | Computed by ADMETlab2.0 |