Basic Information
| VGSC-DB ID | NA0897 | |
|---|---|---|
| PubChem CID | 44449001 | |
| IUPAC Name | 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-propoxycarbonyl-3,4-dihydro-2H-pyridine-4-carboxylic acid | |
| Molecular Formula | C29H32N2O6 |
|
| Molecular Weight | 504.6g/mol | |
| IC50/EC50* (nM) | >10000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | CCCOC(=O)N1C=C(Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C(C(=O)O)CC1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C29H32N2O6/c1-3-15-36-29(34)31-14-12-25(28(32)33)23(19-31)17-21-8-7-11-24(18-21)35-16-13-26-20(2)37-27(30-26)22-9-5-4-6-10-22/h4-11,18-19,25H,3,12-17H2,1-2H3,(H,32,33) | |
| InChI Key | PEQYJQCGWJYJFU-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2017.03.043 | |
| PMID | 28385504 | |
| Authors | Wu, W; Li, Z; Yang, G; Teng, M; Qin, J; Hu, Z; Hou, L; Shen, L; Dong, H; Zhang, Y; Li, J; Chen, S; Tian, J; Zhang, J; Ye, L | |
| Institution | WuXi AppTec (Shanghai) Co. Ltd | |
Calculated Properties
| Heavy Atom Count | 37 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 10 | Computed by RDKit |
| logP | 4.73 | Computed by ADMETlab2.0 |
| logS | -5.22 | Computed by ADMETlab2.0 |
| logD | 4.59 | Computed by ADMETlab2.0 |