Basic Information
| VGSC-DB ID | NA3451 | |
|---|---|---|
| PubChem CID | 76322043 | |
| IUPAC Name | (4R)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide | |
| Molecular Formula | C24H26N4O2S |
|
| Molecular Weight | 434.6g/mol | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2scnc21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C24H26N4O2S/c29-23(16-2-1-11-25-13-16)20-9-7-18(27-20)12-15-3-5-17(6-4-15)28-24(30)19-8-10-21-22(19)26-14-31-21/h1-6,11,13-14,18-20,23,27,29H,7-10,12H2,(H,28,30)/t18-,19+,20+,23+/m0/s1 | |
| InChI Key | OYURTPRHVJSKRC-DZCCDHAISA-N | |
| Article DOI | 10.1021/acs.jmedchem.5b01372 | |
| PMID | 26709102 | |
| Authors | Edmondson, SD; Zhu, C; Kar, NF; Di Salvo, J; Nagabukuro, H; Sacre-Salem, B; Dingley, K; Berger, R; Goble, SD; Morriello, G; Harper, B; Moyes, CR; Shen, DM; Wang, L; Ball, R; Fitzmaurice, A; Frenkl, T; Gichuru, LN; Ha, S; Hurley, AL; Jochnowitz, N; Levorse, D; Mistry, S; Miller, RR; Ormes, J; Salituro, GM; Sanfiz, A; Stevenson, AS; Villa, K; Zamlynny, B; Green, S; Struthers, M; Weber, AE | |
| Institution | Merck Research Laboratories | |
Calculated Properties
| Heavy Atom Count | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 3 | Computed by RDKit |
| Rotatable Bond Count | 6 | Computed by RDKit |
| logP | 0.82 | Computed by ADMETlab2.0 |
| logS | -3.34 | Computed by ADMETlab2.0 |
| logD | 2.03 | Computed by ADMETlab2.0 |