Basic Information
| VGSC-DB ID | NA4461 | |
|---|---|---|
| PubChem CID | 122196010 | |
| IUPAC Name | 5-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3,4-dihydro-1H-quinolin-2-one | |
| Molecular Formula | C29H31N3O4 |
|
| Molecular Weight | 485.6g/mol | |
| IC50/EC50* (nM) | 17000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=C1CCc2c(cccc2N2CCN(CC(O)COc3ccccc3C(=O)c3ccccc3)CC2)N1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C29H31N3O4/c33-22(20-36-27-12-5-4-9-24(27)29(35)21-7-2-1-3-8-21)19-31-15-17-32(18-16-31)26-11-6-10-25-23(26)13-14-28(34)30-25/h1-12,22,33H,13-20H2,(H,30,34) | |
| InChI Key | RAWYHWWKZBOKPS-UHFFFAOYSA-N | |
| Article DOI | 10.1016/j.bmcl.2015.09.005 | |
| PMID | 26358159 | |
| Authors | Suzuki, S; Kuroda, T; Kimoto, H; Domon, Y; Kubota, K; Kitano, Y; Yokoyama, T; Shimizugawa, A; Sugita, R; Koishi, R; Asano, D; Tamaki, K; Shinozuka, T; Kobayashi, H | |
| Institution | Daiichi Sankyo Co., Ltd | |
Calculated Properties
| Heavy Atom Count | 36 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 8 | Computed by RDKit |
| logP | 3.77 | Computed by ADMETlab2.0 |
| logS | -4.54 | Computed by ADMETlab2.0 |
| logD | 3.32 | Computed by ADMETlab2.0 |