Basic Information
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
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