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Home Other Building Blocks Daclatasvir dihydrochloride

Daclatasvir dihydrochloride

CAS No.:
1009119-65-6
Catalog Number:
AG00036J
Molecular Formula:
C40H52Cl2N8O6
Molecular Weight:
811.7969
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%
1 week
United States
$126
- +
10mg
99%
1 week
United States
$140
- +
50mg
99%
1 week
United States
$168
- +
100mg
99%
1 week
United States
$182
- +
Product Description
Catalog Number:
AG00036J
Chemical Name:
Daclatasvir dihydrochloride
CAS Number:
1009119-65-6
Molecular Formula:
C40H52Cl2N8O6
Molecular Weight:
811.7969
MDL Number:
MFCD25541736
IUPAC Name:
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
InChI:
InChI=1S/C40H50N8O6.2ClH/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6;;/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52);2*1H/t31-,32-,33-,34-;;/m0../s1
InChI Key:
BVZLLUDATICXCI-JMSCDMLISA-N
SMILES:
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C.Cl.Cl
UNII:
50ZO25C11D
Properties
Complexity:
1190  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3  
Defined Atom Stereocenter Count:
4  
Defined Bond Stereocenter Count:
0
Exact Mass:
810.339g/mol
Formal Charge:
0
Heavy Atom Count:
56  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
6  
Isotope Atom Count:
0
Molecular Weight:
811.806g/mol
Monoisotopic Mass:
810.339g/mol
Rotatable Bond Count:
13  
Topological Polar Surface Area:
175A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
Title Journal
Biotransformation of Daclatasvir In Vitro and in Nonclinical Species: Formation of the Main Metabolite by Pyrrolidine δ-Oxidation and Rearrangement. Drug metabolism and disposition: the biological fate of chemicals 20160601
Daclatasvir: A NS5A Replication Complex Inhibitor for Hepatitis C Infection. The Annals of pharmacotherapy 20160101
Design, synthesis and evaluation of novel anti-HCV molecules that deliver intracellularly three highly potent NS5A inhibitors. Bioorganic & medicinal chemistry letters 20150901
Design and synthesis of imidazole N-H substituted amide prodrugs as inhibitors of hepatitis C virus replication. Bioorganic & medicinal chemistry letters 20150815
Daclatasvir-like inhibitors of NS5A block early biogenesis of hepatitis C virus-induced membranous replication factories, independent of RNA replication. Gastroenterology 20141101
Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir. Journal of medicinal chemistry 20140313
Synthesis and evaluation of non-dimeric HCV NS5A inhibitors. Bioorganic & medicinal chemistry letters 20130401
Modeling shows that the NS5A inhibitor daclatasvir has two modes of action and yields a shorter estimate of the hepatitis C virus half-life. Proceedings of the National Academy of Sciences of the United States of America 20130305
Combination treatment with hepatitis C virus protease and NS5A inhibitors is effective against recombinant genotype 1a, 2a, and 3a viruses. Antimicrobial agents and chemotherapy 20130301
Combinations of lambda interferon with direct-acting antiviral agents are highly efficient in suppressing hepatitis C virus replication. Antimicrobial agents and chemotherapy 20130301
HCV NS5A replication complex inhibitors. Part 3: discovery of potent analogs with distinct core topologies. Bioorganic & medicinal chemistry letters 20130201
Daclatasvir: potential role in hepatitis C. Drug design, development and therapy 20130101
HCV NS5A replication complex inhibitors. Part 2: investigation of stilbene prolinamides. Bioorganic & medicinal chemistry letters 20121001
Correlation between NS5A dimerization and hepatitis C virus replication. The Journal of biological chemistry 20120831
A sensitive and accurate liquid chromatography-tandem mass spectrometry method for quantitative determination of the novel hepatitis C NS5A inhibitor BMS-790052 (daclastasvir) in human plasma and urine. Journal of chromatography. A 20120706
In vitro activity of BMS-790052 on hepatitis C virus genotype 4 NS5A. Antimicrobial agents and chemotherapy 20120301
Treatment of chronic hepatitis C--are interferons really necessary? Liver international : official journal of the International Association for the Study of the Liver 20120201
Preliminary study of two antiviral agents for hepatitis C genotype 1. The New England journal of medicine 20120119
Small molecules targeting hepatitis C virus-encoded NS5A cause subcellular redistribution of their target: insights into compound modes of action. Journal of virology 20110701
Resistance analysis of the hepatitis C virus NS5A inhibitor BMS-790052 in an in vitro replicon system. Antimicrobial agents and chemotherapy 20100901
Chemical genetics strategy identifies an HCV NS5A inhibitor with a potent clinical effect. Nature 20100506
Properties