LAS38096   

GtoPdb Ligand ID: 5617

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 89.62
Molecular weight 316.11
XLogP 0.88
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES n1ccc(nc1)c1cnc(nc1c1ccco1)Nc1cccnc1
Isomeric SMILES n1ccc(nc1)c1cnc(nc1c1ccco1)Nc1cccnc1
InChI InChI=1S/C17H12N6O/c1-3-12(9-18-6-1)22-17-20-10-13(14-5-7-19-11-21-14)16(23-17)15-4-2-8-24-15/h1-11H,(H,20,22,23)
InChI Key YRPIMMMBNUUYLG-UHFFFAOYSA-N
References
1. Eastwood P, Gonzalez J, Paredes S, Nueda A, Domenech T, Alberti J, Vidal B. (2010)
Discovery of N-(5,6-diarylpyridin-2-yl)amide derivatives as potent and selective A(2B) adenosine receptor antagonists.
Bioorg. Med. Chem. Lett., 20 (5): 1697-700. [PMID:20137946]
2. Vidal B, Nueda A, Esteve C, Domenech T, Benito S, Reinoso RF, Pont M, Calbet M, López R, Cadavid MI et al.. (2007)
Discovery and characterization of 4'-(2-furyl)-N-pyridin-3-yl-4,5'-bipyrimidin-2'-amine (LAS38096), a potent, selective, and efficacious A2B adenosine receptor antagonist.
J. Med. Chem., 50 (11): 2732-6. [PMID:17469811]