AC-55541   Click here for help

GtoPdb Ligand ID: 9456

Synonyms: AC55541
Compound class: Synthetic organic
Comment: AC-55541 is a potent and selective small-molecule PAR2 agonist [1]. The compound is a metabolically stable pharmacological tool for studying PAR2 receptors.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 116.31
Molecular weight 517.07
XLogP 5.04
No. Lipinski's rules broken 1
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Canonical SMILES Brc1cccc(c1)C(=NNC(=O)C(c1n[nH]c(=O)c2c1cccc2)NC(=O)c1ccccc1)C
Isomeric SMILES Brc1cccc(c1)/C(=N/NC(=O)C(c1n[nH]c(=O)c2c1cccc2)NC(=O)c1ccccc1)/C
InChI InChI=1S/C25H20BrN5O3/c1-15(17-10-7-11-18(26)14-17)28-31-25(34)22(27-23(32)16-8-3-2-4-9-16)21-19-12-5-6-13-20(19)24(33)30-29-21/h2-14,22H,1H3,(H,27,32)(H,30,33)(H,31,34)/b28-15+
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Molecular structure representations generated using Open Babel