VGSC-DB ID | NA0037 | |
---|---|---|
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) | 98000 | |
Target | Nav1.8 | |
Binding Site | 8 | |
Organism | Human | |
UniProt Name | SCNAA_HUMAN | |
UniProt ID | Q9Y5Y9 | |
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/acsmedchemlett.5b00059 | |
PMID | 26101568 | |
Authors | Bagal, SK; Bungay, PJ; Denton, SM; Gibson, KR; Glossop, MS; Hay, TL; Kemp, MI; Lane, CA; Lewis, ML; Maw, GN; Million, WA; Payne, CE; Poinsard, C; Rawson, DJ; Stammen, BL; Stevens, EB; Thompson, LR | |
Institution | Pfizer Inc |
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 |