5-butyl-methyl immidazole carboxylate 30   Click here for help

GtoPdb Ligand ID: 6917

Synonyms: compound 30 [PMID: 22889560] [1]
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 7
Topological polar surface area 55.12
Molecular weight 348.18
XLogP 5.61
No. Lipinski's rules broken 1
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Canonical SMILES CCCCc1cnc(n1Cc1ccc(cc1)c1ccccc1C)C(=O)O
Isomeric SMILES CCCCc1cnc(n1Cc1ccc(cc1)c1ccccc1C)C(=O)O
InChI InChI=1S/C22H24N2O2/c1-3-4-8-19-14-23-21(22(25)26)24(19)15-17-10-12-18(13-11-17)20-9-6-5-7-16(20)2/h5-7,9-14H,3-4,8,15H2,1-2H3,(H,25,26)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
AT1 receptor Hs Antagonist Antagonist 7.8 pA2 - 1
pA2 7.8 [1]
AT1 receptor Hs Antagonist Antagonist 8.5 pIC50 - 1
pIC50 8.5 [1]