1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione

Base Information

• Chemical Name: 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione
• CAS No.: 112648-68-7
• Molecular Formula: C29H40 N2 O3
• Molecular Weight: 464.6395
• European Community (EC) Number: 634-540-9
• DSSTox Substance ID: DTXSID3036739
• Nikkaji Number: J336.364C
• Wikidata: Q27089044
• Pharos Ligand ID: CNKVNV5LRADY
• ChEMBL ID: CHEMBL1256678
• Mol file: 112648-68-7.mol

Synonyms:1-(6-((3-methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione;U 73122;U-73,122;U-73122;U73122

Chemical Property of 1-(6-((3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione

Chemical Property:

• Appearance/Colour: solid off-white
• Vapor Pressure: 3.68E-15mmHg at 25°C
• Boiling Point: 617.1ºC at 760 mmHg
• PKA: 10.69±0.40(Predicted)
• Flash Point: 327 ºC
• PSA: 58.64000
• Density: 1.16 g/cm³
• LogP: 5.32370
• Storage Temp.: Room temp
• Solubility.: ethanol: 0.7 mg/mL
• Water Solubility.: Soluble in DMSO, ethanol, or DMF at approx. 0.5mg/ml. May require heating or overnight mixing. Insoluble in water
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 464.30389314
• Heavy Atom Count: 34
• Complexity: 763

Purity/Quality:

98%,99%, ^*data from raw suppliers

U-73122 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC
• Description: U-73122 is an inhibitor of PLC-dependent processes, however, the mechanism of action remains unclear. The IC50 values for inhibition of platelet aggregation induced by collagen or thrombin are 0.6 and 5 μM, respectively. It also exhibits inhibitory activity against HIV-1 integrase with an IC50 value of 7 μM.
• Uses: It is used as a phospholipase C, phospholipase A2, and 5-LO inhibitor. It is also determined that in SK-N-SH neuroblastoma cells, U-73122 inhibits agonist-induced down-regulation of muscarinic receptors. In addition, it is a useful tool to investigate receptor-mediated PI turnover in signal transduction. U-73122 is a potent inhibitor of human neutrophil adhesion to biological surfaces (IC50 = 50 nM) as well as adhesion-dependent granule exocytosis and oxidative burst. U-73343 (sc-201422) is useful as a negative control for investigations of U-73122 phospholipase C antagonism and its cellular consequences.