KF26777   Click here for help

GtoPdb Ligand ID: 5618

Synonyms: KF 26777
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 67.97
Molecular weight 373.05
XLogP 4.65
No. Lipinski's rules broken 0
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Canonical SMILES CCCn1c2nc([nH]c2c2=NCCn2c1=O)c1ccc(cc1)Br
Isomeric SMILES CCCn1c2nc([nH]c2c2=NCCn2c1=O)c1ccc(cc1)Br
InChI InChI=1S/C16H16BrN5O/c1-2-8-21-15-12(14-18-7-9-22(14)16(21)23)19-13(20-15)10-3-5-11(17)6-4-10/h3-6H,2,7-9H2,1H3,(H,19,20)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A3 receptor Hs Antagonist Antagonist 9.7 pKi - 1
pKi 9.7 (Ki 2x10-10 M) [1]
A2A receptor Hs Antagonist Antagonist 6.3 pKi - 1
pKi 6.3 (Ki 4.7x10-7 M) [1]
A2B receptor Hs Antagonist Antagonist 6.2 pKi - 1
pKi 6.2 (Ki 6.2x10-7 M) [1]
A1 receptor Hs Antagonist Antagonist 5.7 pKi - 1
pKi 5.7 (Ki 1.8x10-6 M) [1]