SCH442416   Click here for help

GtoPdb Ligand ID: 3283

Synonyms: SCH 442416 | SCH-442,416 | SCH442,416
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 109.29
Molecular weight 389.16
XLogP 3.36
No. Lipinski's rules broken 0
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Canonical SMILES COc1ccc(cc1)CCCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1
Isomeric SMILES COc1ccc(cc1)CCCn1ncc2c1nc(N)n1c2nc(n1)c1ccco1
InChI InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(12-22-26)19-23-17(16-5-3-11-29-16)25-27(19)20(21)24-18/h3,5-9,11-12H,2,4,10H2,1H3,(H2,21,24)
1. Jacobson KA, Gao ZG. (2006)
Adenosine receptors as therapeutic targets.
Nat Rev Drug Discov, 5 (3): 247-64. [PMID:16518376]
2. Shinkre BA, Kumar TS, Gao ZG, Deflorian F, Jacobson KA, Trenkle WC. (2010)
Synthesis and evaluation of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as A2A receptor-selective antagonists.
Bioorg Med Chem Lett, 20 (19): 5690-4. [PMID:20801028]
3. Todde S, Moresco RM, Simonelli P, Baraldi PG, Cacciari B, Spalluto G, Varani K, Monopoli A, Matarrese M, Carpinelli A et al.. (2000)
Design, radiosynthesis, and biodistribution of a new potent and selective ligand for in vivo imaging of the adenosine A(2A) receptor system using positron emission tomography.
J Med Chem, 43 (23): 4359-62. [PMID:11087559]