Basic Information
| VGSC-DB ID | NA0670 | |
|---|---|---|
| PubChem CID | 42622934 | |
| IUPAC Name | 7-(2-aminopyrimidin-5-yl)-1-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]-5H-pyrido[4,3-b]indole-4-carboxamide | |
| Molecular Formula | C21H18F3N7O |
|
| Molecular Weight | 441.4g/mol | |
| IC50/EC50* (nM) | >30000 | |
| Target | Nav1.5 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN5A_HUMAN | |
| UniProt ID | Q14524 | |
| SMILES | NC(=O)c1cnc(N[C@H](C2CC2)C(F)(F)F)c2c1[nH]c1cc(-c3cnc(N)nc3)ccc12 | |
| Category | Small molecules | |
| InChI | InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)/t17-/m1/s1 | |
| InChI Key | SHSWWKAPCSHSHG-QGZVFWFLSA-N | |
| Article DOI | 10.1021/jm200909u | |
| PMID | 21942426 | |
| Authors | Lim, J; Taoka, B; Otte, RD; Spencer, K; Dinsmore, CJ; Altman, MD; Chan, G; Rosenstein, C; Sharma, S; Su, HP; Szewczak, AA; Xu, L; Yin, H; Zugay-Murphy, J; Marshall, CG; Young, JR | |
| Institution | Merck & Co. | |
Calculated Properties
| Heavy Atom Count | 32 | Computed by RDKit |
|---|---|---|
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 6 | Computed by RDKit |
| Hydrogen Bond Donor Count | 4 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 3.81 | Computed by ADMETlab2.0 |
| logS | -5.53 | Computed by ADMETlab2.0 |
| logD | 3.1 | Computed by ADMETlab2.0 |