Basic Information
| NavDB ID | NA0026 | |
|---|---|---|
| PubChem CID | 3878 | |
| ChEMBL ID | CHEMBL741 | |
| IUPAC Name | 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine | |
| Molecular Formula | C9H7Cl2N5 |
|
| Molecular Weight | 256.09 | |
| IC50/EC50* (nM) | 10000 | |
| 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 | 10.1016/j.bmc.2008.05.003 | |
| PMID | 18501613 | |
| Authors | Drizin, I; Gregg, RJ; Scanio, MJ; Shi, L; Gross, MF; Atkinson, RN; Thomas, JB; Johnson, MS; Carroll, WA; Marron, BE; Chapman, ML; Liu, D; Krambis, MJ; Shieh, CC; Zhang, X; Hernandez, G; Gauvin, DM; Mikusa, JP; Zhu, CZ; Joshi, S; Honore, P; Marsh, KC; Roeloffs, R; Werness, S; Krafte, DS; Jarvis, MF; Faltynek, CR; Kort, ME | |
| Institution | Abbott Laboratories | |
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 | 2.02 | Computed by ADMETlab3.0 |
| logS | -3.63 | Computed by ADMETlab3.0 |
| logD | 2.24 | Computed by ADMETlab3.0 |
| pKa_acidic | 9.33 | Computed by ADMETlab3.0 |
| pKa_basic | 3.84 | Computed by ADMETlab3.0 |
| Blood-Brain Barrier (BBB) | 1.00 | Computed by ADMETlab3.0 |
| Plasma Protein Binding (PPB) | 48.03 | Computed by ADMETlab3.0 |
| T1/2 | 1.18 | Computed by ADMETlab3.0 |