PBF-509   

GtoPdb Ligand ID: 10193

Synonyms: PBF509
Compound class: Synthetic organic
Comment: PBF-509 is an adenosine A2A receptor antagonist that is being developed by Palobiofarma [2-3]. It is being considered for clinical potential as an immuno-onclogy adjunctive agent and as a treatment for movement disorder in Parkinson's disease patients. Although the chemical structure of PBF-509 has not been formally disclosed, a comparision of published data and Palobiofarma patent documents leads us to consider Example 1 from WO2011121418A1 [1] as a likely candidate for this antagonist (binding and functional data values in the patent match data published in the peer reviewed articles that describe PBF-509). We await full disclosure to be certain of our decision.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 86.4
Molecular weight 305
XLogP 2.18
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Nc1nc(nc(c1Br)n1cccn1)n1cccn1
Isomeric SMILES Nc1nc(nc(c1Br)n1cccn1)n1cccn1
InChI InChI=1S/C10H8BrN7/c11-7-8(12)15-10(18-6-2-4-14-18)16-9(7)17-5-1-3-13-17/h1-6H,(H2,12,15,16)
InChI Key ATFXVNUWQOXRRU-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-bromo-2,6-di(pyrazol-1-yl)pyrimidin-4-amine
Synonyms
PBF509
Database Links
BindingDB Ligand 128295
ChEMBL Ligand CHEMBL3638684
GtoPdb PubChem SID 381118903
PubChem CID 53466958
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