1204417-28-6

Basic information

• Product Name: C₃₅H₄₂N₆O₆S
• Synonyms: C₃₅H₄₂N₆O₆S
• CAS NO: 1204417-28-6
• Molecular Weight: 674.821
• Mol File: 1204417-28-6.mol
• Article Data: 4

Chemical Properties

• CAS DataBase Reference: C₃₅H₄₂N₆O₆S(CAS DataBase Reference)
• NIST Chemistry Reference: C₃₅H₄₂N₆O₆S(1204417-28-6)
• EPA Substance Registry System: C₃₅H₄₂N₆O₆S(1204417-28-6)

Safety Data

• Hazardous Substances Data: 1204417-28-6(Hazardous Substances Data)

Upstream product

• 1204417-27-5 6-[[[2-[2-[(aminosulfonyl)methylamino]ethoxy]ethyl]methylamino]carbonyl]-13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid 
• 530-62-1 1,1'-carbonyldiimidazole 
• 139962-95-1 2-formyl-4-methoxyphenylboronic acid 
• 879498-90-5 1H-indole-6-carboxylic acid, 2-bromo-3-cyclohexyl-, 1,1-dimethylethyl ester 
• 1204417-91-3 tert-butyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate 
• 928844-30-8 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylic acid 10-(1,1-dimethylethyl) ester 6-methyl ester 
• 2620-27-1 1,5-bis(methylamino)-3-oxapentane 
• 1204417-25-3 13-cyclohexyl-3-methoxy-6-[[methyl[2-[2-(methylamino)ethoxy]ethyl]amino]carbonyl]-7H-Iindolo[2,1-a][2]benzazepine-10-carboxylic acid, 1,1-dimethylethyl ester 
• 1038924-00-3 7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylic acid, 13-cyclohexyl-3-methoxy-, 10-(1,1-dimethylethyl) ester 
• 1204417-26-4 6-[[[2-[2-[(aminosulfonyl)methylamino]ethoxy] ethyl]methylamino]carbonyl]-13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid, 1,1-dimethylethyl ester 

Downstream Products

• 1204416-97-6 2,19-methano-3,7:4,1-dimetheno-1H,11H-14,10,2,9,11,17-benzoxathiatetraazacyclodocosine-8,18(9H,15H)-dione, 27-cyclohexyl-12,13,16,17-tetrahydro-22-methoxy-11,17-dimethyl-, 10,10-dioxide 
• 1204416-98-7 C₃₂H₄₀N₄O₆S 

Relevant articles and documents

Discovery and early development of TMC647055, a non-nucleoside inhibitor of the hepatitis C virus NS5B polymerase

Structure-based macrocyclization of a 6-carboxylic acid indole chemotype has yielded potent and selective finger-loop inhibitors of the hepatitis C virus (HCV) NS5B polymerase. Lead optimization in conjunction with in vivo evaluation in rats identified several compounds showing (i) nanomolar potency in HCV replicon cells, (ii) limited toxicity and off-target activities, and (iii) encouraging preclinical pharmacokinetic profiles characterized by high liver distribution. This effort culminated in the identification of TMC647055 (10a), a nonzwitterionic 17-membered-ring macrocycle characterized by high affinity, long polymerase residence time, and broad genotypic coverage. In vitro results of the combination of 10a with the HCV protease inhibitor TMC435 (simeprevir) supported an evaluation of this combination in patients with regard to virus suppression and resistance emergence. In a phase 1b trial with HCV genotype 1-infected patients, 10a was considered to be safe and well-tolerated and demonstrated potent antiviral activity, which was further enhanced in a combination study with TMC435.

Finger loop inhibitors of the HCV NS5b polymerase. Part II. Optimization of tetracyclic indole-based macrocycle leading to the discovery of TMC647055

Optimization of a novel series of macrocyclic indole-based inhibitors of the HCV NS5b polymerase targeting the finger loop domain led to the discovery of lead compounds exhibiting improved potency in cellular assays and superior pharmacokinetic profile. F