ST-1535   Click here for help

GtoPdb Ligand ID: 5613

Synonyms: ST 1535 | ST1535
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 99.81
Molecular weight 272.15
XLogP 2.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCc1nc(N)c2c(n1)n(C)c(n2)n1nccn1
Isomeric SMILES CCCCc1nc(N)c2c(n1)n(C)c(n2)n1nccn1
InChI InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)
InChI Key CYYQMAWUIRPCNW-UHFFFAOYSA-N
References
1. Minetti P, Tinti MO, Carminati P, Castorina M, Di Cesare MA, Di Serio S, Gallo G, Ghirardi O, Giorgi F, Giorgi L et al.. (2005)
2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacological characterization.
J. Med. Chem., 48 (22): 6887-96. [PMID:16250647]