BW-A1433   Click here for help

GtoPdb Ligand ID: 443

Synonyms: BWA1433
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 109.98
Molecular weight 382.16
XLogP 4.95
No. Lipinski's rules broken 0
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Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)C=CC(=O)O
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)/C=C/C(=O)O
InChI InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A3 receptor Rn Antagonist Antagonist 7.4 pKi - 2
pKi 7.4 [2]
A2B receptor Hs Antagonist Antagonist 7.3 pKi - 1
pKi 7.3 [1]
A3 receptor Hs Antagonist Antagonist 7.3 pKi - 3
pKi 7.3 [3]