1280013-68-4

Basic information

• Product Name: C₂₆H₃₉N₃O₃
• Synonyms: C₂₆H₃₉N₃O₃
• CAS NO: 1280013-68-4
• Molecular Weight: 441.614
• Mol File: 1280013-68-4.mol
• Article Data: 2

Chemical Properties

• CAS DataBase Reference: C₂₆H₃₉N₃O₃(CAS DataBase Reference)
• NIST Chemistry Reference: C₂₆H₃₉N₃O₃(1280013-68-4)
• EPA Substance Registry System: C₂₆H₃₉N₃O₃(1280013-68-4)

Safety Data

• Hazardous Substances Data: 1280013-68-4(Hazardous Substances Data)

Upstream product

• 80542-17-2 (2R,3S)-2-(t-butoxycarbonylamino)-3-cyclohexyl-3-hydroxypropanoic acid 
• 80542-16-1 D-threo-2-amino-3-cyclohexyl-3-hydroxypropionic acid 
• 705-95-3 3-cyclohexylacrylic acid methyl ester 
• 4484-35-9 3-cyclohexylacrylic acid 
• 42134-55-4 3-cyclohexyl-2-propen-1-ol 
• 111902-61-5 (2R,3R)-3-cyclohexyl-2,3-epoxypropan-1-ol 
• 115362-12-4 (-)-(2S,3S)-2,3-epoxy-3-cyclohexyl-1-propanol 

Downstream Products

• 1280013-74-2 C₁₉H₃₃N₃O₃ 
• 674782-28-6 C₃₃H₄₃N₃O₆ 
• 461023-63-2 4-[4-(((3R)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undec-9-yl)methyl)phenoxy]benzoic acid hydrochloride 

Relevant articles and documents

Discovery of 4-[4-({(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5- dioxo-1,4,9-triazaspiro[5.5]undec-9-yl}methyl)phenoxy]benzoic acid hydrochloride: A highly potent orally available CCR5 selective antagonist

Based on the original spirodiketopiperazine design framework, further optimization of an orally available CCR5 antagonist was undertaken. Structural hybridization of the hydroxylated analog 4 derived from one of the oxidative metabolites and the new orally available non-hydroxylated benzoic acid analog 5 resulted in another potent orally available CCR5 antagonist 6a as a clinical candidate. Full details of a structure-activity relationship (SAR) study and ADME properties are presented.