derenofylline   Click here for help

GtoPdb Ligand ID: 3281

Synonyms: SLV 320 | SLV-320 | SLV320
Compound class: Synthetic organic
Comment: Please note that the reference from which our data is derived does not specify stereochemistry for this compound, however, the INN- and CAS registry number- assigned structures, and chemical suppliers specify the stereocentres that we show here. This compound is represented without defined stereochemistry by Pubchem CID 9953065.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 73.83
Molecular weight 308.16
XLogP 3.6
No. Lipinski's rules broken 0
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Canonical SMILES OC1CCC(CC1)Nc1nc(nc2c1cc[nH]2)c1ccccc1
Isomeric SMILES O[C@@H]1CC[C@H](CC1)Nc1nc(nc2c1cc[nH]2)c1ccccc1
InChI InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)/t13-,14-
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A1 receptor Hs Antagonist Antagonist 9.0 pKi - 1
pKi 9.0 (Ki 1x10-9 M) [1]
A1 receptor Rn Antagonist Antagonist 8.6 pKi - 1
pKi 8.6 (Ki 2.51x10-9 M) [1]
A3 receptor Hs Antagonist Antagonist 6.7 pKi - 1
pKi 6.7 (Ki 2x10-7 M) [1]
A2A receptor Hs Antagonist Antagonist 6.4 pKi - 1
pKi 6.4 (Ki 3.98x10-7 M) [1]
A2B receptor Rn Antagonist Antagonist 6.3 pKi - 1
pKi 6.3 (Ki 5.01x10-7 M) [1]
A2B receptor Hs Antagonist Antagonist 5.4 pKi - 1
pKi 5.4 (Ki 3.981x10-6 M) [1]