Basic Information
| VGSC-DB ID | NA1248 | |
|---|---|---|
| PubChem CID | 46882950 | |
| IUPAC Name | N-(4-chlorophenyl)-3-(3-hydroxypropyl)-3-phenylpiperidine-1-carboxamide | |
| Molecular Formula | C21H25ClN2O2 |
|
| Molecular Weight | 372.9g/mol | |
| IC50/EC50* (nM) | >10000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=C(Nc1ccc(Cl)cc1)N1CCCC(CCCO)(c2ccccc2)C1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H25ClN2O2/c22-18-8-10-19(11-9-18)23-20(26)24-14-4-12-21(16-24,13-5-15-25)17-6-2-1-3-7-17/h1-3,6-11,25H,4-5,12-16H2,(H,23,26) | |
| InChI Key | YVZSCJHEMPRIEE-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2009.07.138 | |
| PMID | 19682899 | |
| Authors | Shen, HC; Ding, FX; Deng, Q; Xu, S; Chen, HS; Tong, X; Tong, V; Zhang, X; Chen, Y; Zhou, G; Pai, LY; Alonso-Galicia, M; Zhang, B; Roy, S; Tata, JR; Berger, JP; Colletti, SL | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 26 | Computed by RDKit |
|---|---|---|
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 2 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 3.95 | Computed by ADMETlab2.0 |
| logS | -5.38 | Computed by ADMETlab2.0 |
| logD | 3.74 | Computed by ADMETlab2.0 |