I-ABOPX   Click here for help

GtoPdb Ligand ID: 446

Synonyms: BW-A522
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 145.23
Molecular weight 575.07
XLogP 5.34
No. Lipinski's rules broken 1
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Canonical SMILES CCCn1c(=O)c2[nH]c(nc2n(c1=O)Cc1ccc(c(c1)I)N)c1ccc(cc1)OCC(=O)O
Isomeric SMILES CCCn1c(=O)c2[nH]c(nc2n(c1=O)Cc1ccc(c(c1)I)N)c1ccc(cc1)OCC(=O)O
InChI InChI=1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A3 receptor Hs Antagonist Antagonist 7.7 pKi - 2
pKi 7.7 [2]
A2B receptor Hs Antagonist Antagonist 7.4 pKi - 1
pKi 7.4 [1]