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+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand AC-55541
Other databases
ChEMBL Ligand CHEMBL493076
GtoPdb PubChem SID 329968396
PubChem CID 9589606
Search Google for chemical match using the InChIKey UCUHFWIFSHROPY-RWPZCVJISA-N
Search Google for chemicals with the same backbone UCUHFWIFSHROPY
UniChem Compound Search for chemical match using the InChIKey UCUHFWIFSHROPY-RWPZCVJISA-N
UniChem Connectivity Search for chemical match using the InChIKey UCUHFWIFSHROPY-RWPZCVJISA-N

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AC 55541 (links to external site)
Cat. No. 3369