Basic Information
| VGSC-DB ID | NA0029 | |
|---|---|---|
| PubChem CID | 3878 | |
| IUPAC Name | 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine | |
| Molecular Formula | C9H7Cl2N5 |
|
| Molecular Weight | 256.09g/mol | |
| IC50/EC50* (nM) | 35000 | |
| Target | Nav1.2 | |
| Binding Site | 8 | |
| Organism | Human | |
| UniProt Name | SCN2A_HUMAN | |
| UniProt ID | Q99250 | |
| SMILES | Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 | |
| Category | Small molecules | |
| InChI | InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16) | |
| InChI Key | PYZRQGJRPPTADH-UHFFFAOYSA-N | |
| Article DOI | 10.1021/jm801432r | |
| PMID | 19388676 | |
| Authors | Parker, MH; Smith-Swintosky, VL; McComsey, DF; Huang, Y; Brenneman, D; Klein, B; Malatynska, E; White, HS; Milewski, ME; Herb, M; Finley, MF; Liu, Y; Lubin, ML; Qin, N; Iannucci, R; Leclercq, L; Cuyckens, F; Reitz, AB; Maryanoff, BE | |
| Institution | Johnson & Johnson Pharmaceutical Research & Development | |
Calculated Properties
| Heavy Atom Count | 16 | Computed by RDKit |
|---|---|---|
| Ring Count | 2 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 5 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 1 | Computed by RDKit |
| logP | 2.12 | Computed by ADMETlab2.0 |
| logS | -3.52 | Computed by ADMETlab2.0 |
| logD | 1.87 | Computed by ADMETlab2.0 |