compound 10 [PMID: 31306001]

Ligand id: 10443

Name: compound 10 [PMID: 31306001]

Structure and Physico-chemical Properties

2D Structure
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Calculated 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

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
Methyl 3-(((6-Amino-3,5-dicyano-4-(furan-2-yl)pyridin-2-yl)sulfanyl)methyl)benzoate
Comments
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.
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