536974-78-4

Basic information

• Product Name: Benzonitrile, 4-[[[4-(benzoyloxy)-3-bromophenyl]methyl]-4H-1,2,4-triazol-4-ylamino]-
• CAS NO: 536974-78-4
• Molecular Formula: C23H16BrN5O2
• Molecular Weight: 474.316
• Mol File: 536974-78-4.mol
• Article Data: 3

Chemical Properties

• CAS DataBase Reference: Benzonitrile, 4-[[[4-(benzoyloxy)-3-bromophenyl]methyl]-4H-1,2,4-triazol-4-ylamino]-(CAS DataBase Reference)
• NIST Chemistry Reference: Benzonitrile, 4-[[[4-(benzoyloxy)-3-bromophenyl]methyl]-4H-1,2,4-triazol-4-ylamino]-(536974-78-4)
• EPA Substance Registry System: Benzonitrile, 4-[[[4-(benzoyloxy)-3-bromophenyl]methyl]-4H-1,2,4-triazol-4-ylamino]-(536974-78-4)

Safety Data

• Hazardous Substances Data: 536974-78-4(Hazardous Substances Data)

Upstream product

• 123-08-0 4-hydroxy-benzaldehyde 
• 98-88-4 benzoyl chloride 
• 1194-02-1 4-fluorobenzonitrile 
• 6627-55-0 2-bromo-p-cresol 
• 946007-56-3 4-benzoyloxy-3-bromobenzyl chloride 
• 148869-66-3 4-[N-(1,2,4-triazol-4-yl)amino]benzonitrile 
• 536974-77-3 3-bromo-4-benzoyloxybenzyl bromide 
• 536974-76-2 3-bromo-4-benzoyloxybenzyl alcohol 
• 536974-75-1 3-bromo-4-benzoyloxybenzaldehyde 
• 65849-33-4 (2-Brom-4-methylphenyl)-benzoat 
• 2973-78-6 3-bromo-4-hydroxybenzylaldehyde 

Downstream Products

• 537674-84-3 4-[(3-Bromo-4-hydroxybenzyl)(4-cyanophenyl)amino]-4H-[1,2,4]triazole 

Relevant articles and documents

Dual aromatase-steroid sulfatase inhibitors

By introducting the steroid sulfatase inhibitory pharmacophore into aromatase inhibitor 1 (YM511), two series of single agent dual aromatase-sulfatase inhibitors (DASIs) were generated. The best DASIs in'vitro (JEG-3 cells) are 5, (IC50(aromatase) = 0.82 nM; IC 50(sulfatase) = 39 nM), and 14, (IC50(aromatase) = 0.77 nM; IC50(sulfatase) = 590 nM). X-ray crystallography of 5, and docking studies of selected compounds into an aromatase homology model and the steroid sulfatase crystal structure are presented. Both 5 and 14 inhibit aromatase and sulfatase in PMSG pretreated adult female Wistar rats potently 3 h after a single oral 10 mg/kg dose. Almost complete dual inhibition is observed for 5 but the levels were reduced to 85% (aromatase) and 72% (sulfatase) after 24 h. DASI 5 did not inhibit aldosterone synthesis. The development of a potent and selective DASI should allow the therapeutic potential of dual aromatase-sulfatase inhibition in hormone-dependent breast cancer to be assessed.

First dual aromatase-steroid sulfatase inhibitors

Aromatase inhibitors in clinical use block the biosynthesis of estrogens. Hydrolysis of estrone 3-sulfate by steroid sulfatase is an important additional source of tumor estrogen, and blockade of both enzymes should provide a more effective endocrine therapy. Sulfamoylated derivatives of the aromatase inhibitor YM511 inhibited sulfatase and aromatase in JEG-3 cells with respective IC50 values of 20-227 and 0.82-100 nM (cf. letrozole, 0.89 nM). One dual inhibitor was potent against both enzymes in vivo, validating the concept.