Basic Information
| VGSC-DB ID | NA3587 | |
|---|---|---|
| PubChem CID | 86687530 | |
| IUPAC Name | 4-[2-methoxy-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)cinnoline-7-sulfonamide | |
| Molecular Formula | C19H13F3N4O3S2 |
|
| Molecular Weight | 466.5g/mol | |
| IC50/EC50* (nM) | 320 | |
| Target | Nav1.7 | |
| Binding Site | unknown | |
| Organism | Human | |
| UniProt Name | SCN9A_HUMAN | |
| UniProt ID | Q15858 | |
| SMILES | COc1cc(C(F)(F)F)ccc1-c1cnnc2cc(S(=O)(=O)Nc3nccs3)ccc12 | |
| Category | Small molecules | |
| InChI | InChI=1S/C19H13F3N4O3S2/c1-29-17-8-11(19(20,21)22)2-4-14(17)15-10-24-25-16-9-12(3-5-13(15)16)31(27,28)26-18-23-6-7-30-18/h2-10H,1H3,(H,23,26) | |
| InChI Key | JHDUSWAQVMLCAK-UHFFFAOYSA-N | |
| Article DOI | 10.1021/acsmedchemlett.6b00243 | |
| PMID | 27994738 | |
| Authors | Marx, IE; Dineen, TA; Able, J; Bode, C; Bregman, H; Chu-Moyer, M; DiMauro, EF; Du, B; Foti, RS; Fremeau, RT; Gao, H; Gunaydin, H; Hall, BE; Huang, L; Kornecook, T; Kreiman, CR; La, DS; Ligutti, J; Lin, MJ; Liu, D; McDermott, JS; Moyer, BD; Peterson, EA; Roberts, JT; Rose, P; Wang, J; Youngblood, BD; Yu, V; Weiss, MM | |
| Institution | Amgen Inc | |
Calculated Properties
| Heavy Atom Count | 31 | Computed by RDKit |
|---|---|---|
| Ring Count | 4 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 1 | Computed by RDKit |
| Rotatable Bond Count | 5 | Computed by RDKit |
| logP | 3.38 | Computed by ADMETlab2.0 |
| logS | -4.84 | Computed by ADMETlab2.0 |
| logD | 1.93 | Computed by ADMETlab2.0 |