Basic Information
| VGSC-DB ID | NA2043 | |
|---|---|---|
| PubChem CID | 70792359 | |
| IUPAC Name | (6S)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-6-carboxamide | |
| Molecular Formula | C24H27N5O2 |
|
| Molecular Weight | 417.5g/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]1CCc2ccnn21 | |
| Category | Small molecules | |
| InChI | InChI=1S/C24H27N5O2/c30-23(17-2-1-12-25-15-17)21-9-7-19(27-21)14-16-3-5-18(6-4-16)28-24(31)22-10-8-20-11-13-26-29(20)22/h1-6,11-13,15,19,21-23,27,30H,7-10,14H2,(H,28,31)/t19-,21+,22-,23+/m0/s1 | |
| InChI Key | VXXIYUBYYXZZOE-FCJDFRRUSA-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 | 0.42 | Computed by ADMETlab2.0 |
| logS | -1.64 | Computed by ADMETlab2.0 |
| logD | 1.66 | Computed by ADMETlab2.0 |