TMC647055

Modify Date: 2024-01-10 19:01:52

TMC647055 Structure
TMC647055 structure
 Common Name TMC647055
CAS Number 1204416-97-6 Molecular Weight 606.73
Density 1.4±0.1 g/cm3 Boiling Point N/A
Molecular Formula C32H38N4O6S Melting Point N/A
MSDS N/A Flash Point N/A

 Use of TMC647055


TMC647055 is a potent nonnucleoside NS5B polymerase inhibitor of HCV replication. TMC647055 has potent HCV combine activity with an IC50 value of 82 nM. TMC647055 can be used for the research of Hepatitis C virus (HCV)[1][2].

 Names

Name 2,19-methano-3,7:4,1-dimetheno-1H,11H-14,10,2,9,11,17-benzoxathiatetraazacyclodocosine-8,18(9H,15H)-dione
Synonym More Synonyms

 TMC647055 Biological Activity

Description TMC647055 is a potent nonnucleoside NS5B polymerase inhibitor of HCV replication. TMC647055 has potent HCV combine activity with an IC50 value of 82 nM. TMC647055 can be used for the research of Hepatitis C virus (HCV)[1][2].
Related Catalog
Target

EC90: 0.3 μM (Huh7-Luc cell)[1]. EC50: 82 nM (HCV)[2]

In Vitro TMC647055 has antiviral activity with an EC90 value of 0.3 μM in Huh7-Luc cells[1]. TMC647055 has potent combine activity with an EC50 value of 82 nM in cellular HCV assays[2].
In Vivo TMC647055 (compound 18a) (2 mg/kg, iv.; 10mg/kg, po.) shows an acceptable PK profile, characterized by high oral bioavailability and high systemic exposure after single oral dosing of 10 mg/kg, combined with a moderate plasma clearanceand low volume of distribution[2]. Animal Model: Rats[2] Dosage: 2 mg/kg; 10mg/kg Administration: 2 mg/kg, iv.; 10mg/kg, po.; singel Result: No. Cl (L/h/kg) Cmax(ng/mL) [Liver] (ng/mL) L/P F (%) TMC647055 (compound 18a) 3.2 440 7800 46 ＞66
References

[1]. Devogelaere B, et al. TMC647055, a potent nonnucleoside hepatitis C virus NS5B polymerase inhibitor with cross-genotypic coverage. Antimicrob Agents Chemother. 2012 Sep;56(9):4676-4684.  

[2]. Sandrine Vendeville, et al. Finger loop inhibitors of the HCV NS5b polymerase. Part II. Optimization of tetracyclic indole-based macrocycle leading to the discovery of TMC647055. Bioorg Med Chem Lett. 2012 Jul 1;22(13):4437-43.  

 Chemical & Physical Properties

Density 1.4±0.1 g/cm3
Molecular Formula C32H38N4O6S
Molecular Weight 606.73
Exact Mass 606.251221
PSA 122.05000
LogP 3.77
Index of Refraction 1.669

 Synthetic Route

13-cyclohexyl-10-(1H-imidazole-1-carbonyl)-3-methoxy-N-methyl-N-(2-(2-(methyl(sulfamoyl)amino)ethoxy)ethyl)-7H-benzo[3,4]azepino[1,2-a]indole-6-carboxamide structure

13-cyclohexyl-1...

CAS#:1204417-28-6

~77%

TMC647055 Structure

TMC647055

CAS#:1204416-97-6

Literature: Cummings, Maxwell D.; Lin, Tse-I; Hu, Lili; Tahri, Abdellah; McGowan, David; Amssoms, Katie; Last, Stefaan; Devogelaere, Benoit; Rouan, Marie-Claude; Vijgen, Leen; Berke, Jan Martin; Dehertogh, Pascale; Fransen, Els; Cleiren, Erna; Van Der Helm, Liesbet; Fanning, Gregory; Nyanguile, Origene; Simmen, Kenny; Van Remoortere, Pieter; Raboisson, Pierre; Vendeville, Sandrine Journal of Medicinal Chemistry, 2014 , vol. 57, # 5 p. 1880 - 1892
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 structure

6-[[[2-[2-[(ami...

CAS#:1204417-26-4

~%

TMC647055 Structure

TMC647055

CAS#:1204416-97-6

Literature: Cummings, Maxwell D.; Lin, Tse-I; Hu, Lili; Tahri, Abdellah; McGowan, David; Amssoms, Katie; Last, Stefaan; Devogelaere, Benoit; Rouan, Marie-Claude; Vijgen, Leen; Berke, Jan Martin; Dehertogh, Pascale; Fransen, Els; Cleiren, Erna; Van Der Helm, Liesbet; Fanning, Gregory; Van Emelen, Kristof; Nyanguile, Origene; Simmen, Kenny; Raboisson, Pierre; Vendeville, Sandrine Angewandte Chemie - International Edition, 2012 , vol. 51, # 19 p. 4637 - 4640
6-[[[2-[2-[(aminosulfonyl)methylamino]ethoxy]ethyl]methylamino]carbonyl]-13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid structure

6-[[[2-[2-[(ami...

CAS#:1204417-27-5

~%

TMC647055 Structure

TMC647055

CAS#:1204416-97-6

Literature: Cummings, Maxwell D.; Lin, Tse-I; Hu, Lili; Tahri, Abdellah; McGowan, David; Amssoms, Katie; Last, Stefaan; Devogelaere, Benoit; Rouan, Marie-Claude; Vijgen, Leen; Berke, Jan Martin; Dehertogh, Pascale; Fransen, Els; Cleiren, Erna; Van Der Helm, Liesbet; Fanning, Gregory; Van Emelen, Kristof; Nyanguile, Origene; Simmen, Kenny; Raboisson, Pierre; Vendeville, Sandrine Angewandte Chemie - International Edition, 2012 , vol. 51, # 19 p. 4637 - 4640
7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylic acid, 13-cyclohexyl-3-methoxy-, 10-(1,1-dimethylethyl) ester structure

7H-indolo[2,1-a...

CAS#:1038924-00-3

~%

TMC647055 Structure

TMC647055

CAS#:1204416-97-6

Literature: Cummings, Maxwell D.; Lin, Tse-I; Hu, Lili; Tahri, Abdellah; McGowan, David; Amssoms, Katie; Last, Stefaan; Devogelaere, Benoit; Rouan, Marie-Claude; Vijgen, Leen; Berke, Jan Martin; Dehertogh, Pascale; Fransen, Els; Cleiren, Erna; Van Der Helm, Liesbet; Fanning, Gregory; Van Emelen, Kristof; Nyanguile, Origene; Simmen, Kenny; Raboisson, Pierre; Vendeville, Sandrine Angewandte Chemie - International Edition, 2012 , vol. 51, # 19 p. 4637 - 4640
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 structure

13-cyclohexyl-3...

CAS#:1204417-25-3

~%

TMC647055 Structure

TMC647055

CAS#:1204416-97-6

Literature: Cummings, Maxwell D.; Lin, Tse-I; Hu, Lili; Tahri, Abdellah; McGowan, David; Amssoms, Katie; Last, Stefaan; Devogelaere, Benoit; Rouan, Marie-Claude; Vijgen, Leen; Berke, Jan Martin; Dehertogh, Pascale; Fransen, Els; Cleiren, Erna; Van Der Helm, Liesbet; Fanning, Gregory; Van Emelen, Kristof; Nyanguile, Origene; Simmen, Kenny; Raboisson, Pierre; Vendeville, Sandrine Angewandte Chemie - International Edition, 2012 , vol. 51, # 19 p. 4637 - 4640
1,5-BIS(METHYLAMINO)-3-OXAPENTANE structure

1,5-BIS(METHYLA...

CAS#:2620-27-1

~%

TMC647055 Structure

TMC647055

CAS#:1204416-97-6

Literature: Cummings, Maxwell D.; Lin, Tse-I; Hu, Lili; Tahri, Abdellah; McGowan, David; Amssoms, Katie; Last, Stefaan; Devogelaere, Benoit; Rouan, Marie-Claude; Vijgen, Leen; Berke, Jan Martin; Dehertogh, Pascale; Fransen, Els; Cleiren, Erna; Van Der Helm, Liesbet; Fanning, Gregory; Van Emelen, Kristof; Nyanguile, Origene; Simmen, Kenny; Raboisson, Pierre; Vendeville, Sandrine Angewandte Chemie - International Edition, 2012 , vol. 51, # 19 p. 4637 - 4640
13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylic acid 10-(1,1-dimethylethyl) ester 6-methyl ester structure

13-cyclohexyl-3...

CAS#:928844-30-8

~%

TMC647055 Structure

TMC647055

CAS#:1204416-97-6

Literature: Vendeville, Sandrine; Lin, Tse-I.; Hu, Lili; Tahri, Abdellah; McGowan, David; Cummings, Maxwell D.; Amssoms, Katie; Canard, Maxime; Last, Stefaan; Van Den Steen, Iris; Devogelaere, Benoit; Rouan, Marie-Claude; Vijgen, Leen; Berke, Jan Martin; Dehertogh, Pascale; Fransen, Els; Cleiren, Erna; Van Der Helm, Liesbet; Fanning, Gregory; Van Emelen, Kristof; Nyanguile, Origene; Simmen, Kenny; Raboisson, Pierre Bioorganic and Medicinal Chemistry Letters, 2012 , vol. 22, # 13 p. 4437 - 4443
tert-butyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate structure

tert-butyl 3-cy...

CAS#:1204417-91-3

~%

TMC647055 Structure

TMC647055

CAS#:1204416-97-6

Literature: Vendeville, Sandrine; Lin, Tse-I.; Hu, Lili; Tahri, Abdellah; McGowan, David; Cummings, Maxwell D.; Amssoms, Katie; Canard, Maxime; Last, Stefaan; Van Den Steen, Iris; Devogelaere, Benoit; Rouan, Marie-Claude; Vijgen, Leen; Berke, Jan Martin; Dehertogh, Pascale; Fransen, Els; Cleiren, Erna; Van Der Helm, Liesbet; Fanning, Gregory; Van Emelen, Kristof; Nyanguile, Origene; Simmen, Kenny; Raboisson, Pierre Bioorganic and Medicinal Chemistry Letters, 2012 , vol. 22, # 13 p. 4437 - 4443
4-Methoxy-2-formylphenylboronic acid structure

4-Methoxy-2-for...

CAS#:139962-95-1

~%

TMC647055 Structure

TMC647055

CAS#:1204416-97-6

Literature: Vendeville, Sandrine; Lin, Tse-I.; Hu, Lili; Tahri, Abdellah; McGowan, David; Cummings, Maxwell D.; Amssoms, Katie; Canard, Maxime; Last, Stefaan; Van Den Steen, Iris; Devogelaere, Benoit; Rouan, Marie-Claude; Vijgen, Leen; Berke, Jan Martin; Dehertogh, Pascale; Fransen, Els; Cleiren, Erna; Van Der Helm, Liesbet; Fanning, Gregory; Van Emelen, Kristof; Nyanguile, Origene; Simmen, Kenny; Raboisson, Pierre Bioorganic and Medicinal Chemistry Letters, 2012 , vol. 22, # 13 p. 4437 - 4443

 Synonyms

10,10-dioxide
28-Cyclohexyl-22-methoxy-10,16-dimethyl-13-oxa-9-thia-1,8,10,16-tetraazapentacyclo[16.8.1.1.1.0]nonacosa-2(29),3,5,18,20,22,24,26(28)-octaene-7,17-dione 9,9-dioxide
UNII-11BD024G7J
10,6-(Methanoiminothioiminoethanooxyethanoiminomethano)-7H-indolo[2,1-a][2]benzazepine-14,24-dione, 13-cyclohexyl-3-methoxy-17,23-dimethyl-, 16,16-dioxide
TMC647055
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