1265828-91-8

Basic information

• Product Name: 5-(4-tert-amylphenoxy)acenaphthenequinone
• Synonyms: 5-(4-tert-amylphenoxy)acenaphthenequinone
• CAS NO: 1265828-91-8
• Molecular Weight: 344.41
• Mol File: 1265828-91-8.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: 5-(4-tert-amylphenoxy)acenaphthenequinone(CAS DataBase Reference)
• NIST Chemistry Reference: 5-(4-tert-amylphenoxy)acenaphthenequinone(1265828-91-8)
• EPA Substance Registry System: 5-(4-tert-amylphenoxy)acenaphthenequinone(1265828-91-8)

Safety Data

• Hazardous Substances Data: 1265828-91-8(Hazardous Substances Data)

Upstream product

• 82-86-0 acenaphthene quinone 
• 80-46-6 4-t-amylphenol 
• 26254-35-3 5-bromoacenaphthylene-1,2-dione 

Downstream Products

• 1265829-22-8 3-(4-tert-amylphenoxy)-8-oxo-8H-acenaphtho[1,2-b]pyrrole-9-carbonitrile 
• 1265829-03-5 2-[2-oxo-2H-6-(4-tert-amylphenoxy)acenaphthylen-1-ylidene]malononitrile 

Relevant articles and documents

Novel soluble myeloid cell leukemia sequence 1 (Mcl-1) inhibitor (E,E)-2-(benzylaminocarbonyl)-3-styrylacrylonitrile (4g) developed using a fragment-based approach

Based on a known nanomolar Bcl-2 homology domain 3 (BH3) mimetic 3-thiomorpholin-8-oxo-8H-acenaphtho[1,2-b] pyrrole-9-carbonitrile (S1, MW: 331), we applied a fragment-based approach to obtain BH3 mimetics with improved affinity and improved solubility in a water-ethanol (9:1) cosolvent. After the deconstruction of 1 (S1), we obtained fragment cyanoacetamide (4), which was determined to be a ligand efficiency (LE) hot part. After a rational optimization through fragment evolution beginning with fragment 4, a smaller Mcl-1 inhibitor (E,E)-2-(benzylaminocarbonyl)-3-styrylacrylonitrile (4g, MW: 288) with a 6-fold increase in affinity compared to 1 was obtained, as predicted by our optimization curve and identified by Mcl-1 protein nuclear magnetic resonance (NMR).