CVT-6883   Click here for help

GtoPdb Ligand ID: 5615

Synonyms: CVT 6883 | CVT6883
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 90.5
Molecular weight 446.17
XLogP 5.4
No. Lipinski's rules broken 1
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Canonical SMILES CCCn1c(=O)c2nc([nH]c2n(c1=O)CC)c1cnn(c1)Cc1cccc(c1)C(F)(F)F
Isomeric SMILES CCCn1c(=O)c2nc([nH]c2n(c1=O)CC)c1cnn(c1)Cc1cccc(c1)C(F)(F)F
InChI InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2B receptor Hs Antagonist Antagonist 7.7 pKi - 1
pKi 7.7 (Ki 2.2x10-8 M) [1]
A3 receptor Hs Antagonist Antagonist 6.0 pKi - 1
pKi 6.0 (Ki 1.07x10-6 M) [1]
A1 receptor Hs Antagonist Antagonist 5.7 pKi - 1
pKi 5.7 (Ki 1.94x10-6 M) [1]
A2A receptor Hs Antagonist Antagonist 5.5 pKi - 1
pKi 5.5 (Ki 3.28x10-6 M) [1]