PSB36   

GtoPdb Ligand ID: 3285

Synonyms: PSB-36
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 92.91
Molecular weight 386.23
XLogP 4.74
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCCCn1c2[nH]c(nc2c(=O)n(c1=O)CCCC)C12CC3CC2CC(C1)C3
Isomeric SMILES OCCCn1c2[nH]c(nc2c(=O)n(c1=O)CCCC)C12CC3CC2CC(C1)C3
InChI InChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)
InChI Key CIBIXJYFYPFMTN-UHFFFAOYSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A1 receptor Rn Antagonist Antagonist 9.9 pKi - 1
pKi 9.9 (Ki 1.24x10-10 M) [1]
A2B receptor Hs Antagonist Antagonist 6.7 pKi - 2
pKi 6.7 (Ki 1.87x10-7 M) [2]
A2A receptor Rn Antagonist Antagonist 6.3 pKi - 3
pKi 6.3 (Ki 5.52x10-7 M) [3]
A2A receptor Hs Antagonist Antagonist 6.0 pKi - 3
pKi 6.0 (Ki 9.8x10-7 M) [3]
A3 receptor Hs Antagonist Antagonist 5.6 pKi - 3
pKi 5.6 (Ki 2.3x10-6 M) [3]
A3 receptor Rn Antagonist Antagonist 5.2 pKi - 3
pKi 5.2 (Ki 6.5x10-6 M) [3]