SCH 58261   

GtoPdb Ligand ID: 403

Synonyms: SCH-58261 | SCH58261
Compound class: Synthetic organic
Comment: SCH 58261 is a selective adenosine A2A receptor antagonist used as a research tool compound [9]. Reports of its effect in models of Parkinson's disease have been published [2,7].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 100.06
Molecular weight 345.13
XLogP 3.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Nc1nc2n(CCc3ccccc3)ncc2c2n1nc(n2)c1ccco1
Isomeric SMILES Nc1nc2n(CCc3ccccc3)ncc2c2n1nc(n2)c1ccco1
InChI InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
InChI Key UTLPKQYUXOEJIL-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2A receptor Hs Antagonist Antagonist 8.3 – 9.2 pKi - 3,5-6
pKi 8.3 – 9.2 [3,5-6]
A2B receptor Hs Antagonist Antagonist 6.0 – 6.5 pKi - 1,4
pKi 6.0 – 6.5 [1,4]
A1 receptor Hs Antagonist Antagonist 6.1 – 6.3 pKi - 4,6,8
pKi 6.1 – 6.3 [4,6,8]
A3 receptor Hs Antagonist Antagonist 5.9 pKi - 4
pKi 5.9 (Ki 1.2x10-6 M) [4]