compound 10 [PMID: 31306001]   

GtoPdb Ligand ID: 10443

Compound class: Synthetic organic
Comment: Compound 10 is a modulator of adenosine receptor (AR) activity. It acts as a dual adenosine A1R inverse agonist/A2A/2BR antagonist [1]. The compound exhibits favourable half-life values in rat and human plasma (≥240 min in both species) and is orally bioavailable.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 151.23
Molecular weight 390.08
XLogP 2.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COC(=O)c1cccc(c1)CSc1nc(N)c(c(c1C#N)c1ccco1)C#N
Isomeric SMILES COC(=O)c1cccc(c1)CSc1nc(N)c(c(c1C#N)c1ccco1)C#N
InChI InChI=1S/C20H14N4O3S/c1-26-20(25)13-5-2-4-12(8-13)11-28-19-15(10-22)17(16-6-3-7-27-16)14(9-21)18(23)24-19/h2-8H,11H2,1H3,(H2,23,24)
InChI Key IKBOAPCYYHRBSI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
Methyl 3-(((6-Amino-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl)sulfanyl)methyl)benzoate
Database Links
GtoPdb PubChem SID 385612203
Search Google for chemical match using the InChIKey IKBOAPCYYHRBSI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IKBOAPCYYHRBSI
Search UniChem for chemical match using the InChIKey IKBOAPCYYHRBSI-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone IKBOAPCYYHRBSI