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1009119-65-6,MFCD25541736
Catalog No.:AA00033R
1009119-65-6 | Daclatasvir dihydrochloride
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10mg
98+%
in stock  
$6.00   $4.00
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50mg
98+%
in stock  
$7.00   $5.00
- +
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Technical Information
Catalog Number:
AA00033R
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[[email protected]](C(=O)N1CCC[[email protected]]1c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)[[email protected]@H]1CCCN1C(=O)[[email protected]](C(C)C)NC(=O)OC)C(C)C.Cl.Cl
UNII:
50ZO25C11D
Properties
Computed 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

Synonyms
 
BMS-790052 
daclatasvir 
BMS 790052 
UNII-50ZO25C11D 
BMS 790052-05 
daclatasvir hydrochloride 
50ZO25C11D 
Daclatasvir dihydrochloride (USAN) 
Daklinza (TN) 
Dimethyl N,N'-(biphenyl-4,4'-diylbis(1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1- diyl)((1S)-1-(1-methylethyl)-2-oxoethane-2,1-diyl)))dicarbamate dihydrochloride 
daclatasvir-dihydrochloride 
BMS790052 dihydrochloride 
Daklinza 
CHEMBL2303621 
Daclatasvir hydrochloride (JAN) 
SCHEMBL17870647 
BMS 790052 (di HClsalt) 
BMS-790052 (dihydrochloride) 
AOB87340 
Carbamic acid, N,N'-[[1,1'-biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl ester, hydrochloride (1:2) 
MFCD25541736 
AKOS030632774 
CS-0270 
Daclatasvir dihydrochloride 
KS-00000P35 
AC-28423 
HY-10465 
Daclatasvir dihydrochloride (BMS-790052) 
D10105 
W-6070 
dimethyl ((2S,2'S)-((2S,2'S)-2,2'-(5,5'-([1,1'-biphenyl]-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl))dicarbamate dihydrochloride 
Dimethyl (2S,2'S)-1,1'-((2S,2'S)-2,2'-(5,5'-(biphenyl-4,4'-diyl)bis(1H-imidazole-5,2-diyl))bis(pyrrolidine-2,1-diyl))bis(3-methyl-1-oxobutane-2,1-diyl)dicarbamate dihydrochloride 
methyl [(2S)-1-{(2S)-2-[4-(4'-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}biphenyl-4-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl}-3-methyl-1-oxobutan-2-yl]carbamate dihydrochloride 
Daclatasvir 2HCl 
1009119-65-6 
BMS 790052 dihydrochloride 
Daclatasvir dihydrochloride [USAN] 
BMS-790052 
A11336 
1009119-64-5 
Carbamic acid, N,N'-((1,1'-biphenyl)-4,4'-diylbis(1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl((1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl)))bis-, c,c'-dimethyl ester, hydrochloride (1:2) 
N,N'-[[1,1'-Biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]biscarbamic acid dimethyl ester hydrochloride 
BMS-790052 dihydrochloride 
Daclatasvir (dihydrochloride) 
BMS-790052-05 
CHEBI:83800 
Daklinza 
Literature

Title: Biotransformation of Daclatasvir In Vitro and in Nonclinical Species: Formation of the Main Metabolite by Pyrrolidine δ-Oxidation and Rearrangement.

Journal: Drug metabolism and disposition: the biological fate of chemicals 20160601

Title: Daclatasvir: A NS5A Replication Complex Inhibitor for Hepatitis C Infection.

Journal: The Annals of pharmacotherapy 20160101

Title: Design, synthesis and evaluation of novel anti-HCV molecules that deliver intracellularly three highly potent NS5A inhibitors.

Journal: Bioorganic & medicinal chemistry letters 20150901

Title: Design and synthesis of imidazole N-H substituted amide prodrugs as inhibitors of hepatitis C virus replication.

Journal: Bioorganic & medicinal chemistry letters 20150815

Title: Daclatasvir-like inhibitors of NS5A block early biogenesis of hepatitis C virus-induced membranous replication factories, independent of RNA replication.

Journal: Gastroenterology 20141101

Title: Hepatitis C virus NS5A replication complex inhibitors: the discovery of daclatasvir.

Journal: Journal of medicinal chemistry 20140313

Title: Synthesis and evaluation of non-dimeric HCV NS5A inhibitors.

Journal: Bioorganic & medicinal chemistry letters 20130401

Title: Modeling shows that the NS5A inhibitor daclatasvir has two modes of action and yields a shorter estimate of the hepatitis C virus half-life.

Journal: Proceedings of the National Academy of Sciences of the United States of America 20130305

Title: Combination treatment with hepatitis C virus protease and NS5A inhibitors is effective against recombinant genotype 1a, 2a, and 3a viruses.

Journal: Antimicrobial agents and chemotherapy 20130301

Title: Combinations of lambda interferon with direct-acting antiviral agents are highly efficient in suppressing hepatitis C virus replication.

Journal: Antimicrobial agents and chemotherapy 20130301

Title: HCV NS5A replication complex inhibitors. Part 3: discovery of potent analogs with distinct core topologies.

Journal: Bioorganic & medicinal chemistry letters 20130201

Title: Daclatasvir: potential role in hepatitis C.

Journal: Drug design, development and therapy 20130101

Title: HCV NS5A replication complex inhibitors. Part 2: investigation of stilbene prolinamides.

Journal: Bioorganic & medicinal chemistry letters 20121001

Title: Correlation between NS5A dimerization and hepatitis C virus replication.

Journal: The Journal of biological chemistry 20120831

Title: 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: Journal of chromatography. A 20120706

Title: In vitro activity of BMS-790052 on hepatitis C virus genotype 4 NS5A.

Journal: Antimicrobial agents and chemotherapy 20120301

Title: Treatment of chronic hepatitis C--are interferons really necessary?

Journal: Liver international : official journal of the International Association for the Study of the Liver 20120201

Title: Preliminary study of two antiviral agents for hepatitis C genotype 1.

Journal: The New England journal of medicine 20120119

Title: Small molecules targeting hepatitis C virus-encoded NS5A cause subcellular redistribution of their target: insights into compound modes of action.

Journal: Journal of virology 20110701

Title: Resistance analysis of the hepatitis C virus NS5A inhibitor BMS-790052 in an in vitro replicon system.

Journal: Antimicrobial agents and chemotherapy 20100901

Title: Chemical genetics strategy identifies an HCV NS5A inhibitor with a potent clinical effect.

Journal: Nature 20100506

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