Daclatasvir Dihydrochloride - ≥99% , Nonstructural protein 5A inhibitor, CAS No.1009119-65-6, Nonstructural protein 5A inhibitor

CAS: 1009119-65-6 Cat. No.: D413219 Molecular Weight: 811.8 EC Number: 816-965-3 PubChem CID: 25154713

GRADE & PURITY ≥99%

Synonyms

CHEBI:83800 | Daclatasvir Digydrochloride | s5062 | Daklinza | Dimethyl N,N'-((1,1'-biphenyl)-4,4'-diylbis(1H-imidazole-5,2-diyl-((2S)-pyrrolidine-2,1-diyl)((1S)-3-methyl-1-oxobutane-1,2-diyl)))dicarbamate dihydrochloride | MFCD25541736 | CCG-270504 | Dak

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Daclatasvir Dihydrochloride Daclatasvir is an orally available antiviral agent that inhibits the NS5A region of the hepatitis C virus (HCV) used for the treatment of chronic HCV genotype 1 and 3 infection.

Targets

NS5A

In vitro

Daclatasvir exhibited potent inhibition in all of the wild-type replicons and hybrid replicons representing the range of genotypes and subtypes. daclatasvir induces an alteration in the subcellular localization of NS5A, which inhibits the formation and activation of HCV RCs. Daclatasvir was found to have a high potency across all HCV genotypes with half-maximum effective concentrations (EC50) ranging from 9 to 146 pM. While it is pangenotypic, it has a low barrier to resistance against the subtype of Genotype 1a.

In vivo

Daclatasvir has good bioavailability in rats, dogs and cynomolgus monkey (F%= 50, 108 and 38 respectively).

Specifications

Synonyms

CHEBI:83800 | Daclatasvir Digydrochloride | s5062 | Daklinza | Dimethyl N, N'-((1, 1'-biphenyl)-4, 4'-diylbis(1H-imidazole-5, 2-diyl-((2S)-pyrrolidine-2, 1-diyl)((1S)-3-methyl-1-oxobutane-1, 2-diyl)))dicarbamate dihydrochloride | MFCD25541736 | CCG-270504 | Dak

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Daclatasvir is an orally available antiviral agent that inhibits the NS5A region of the hepatitis C virus (HCV) used for the treatment of chronic HCV genotype 1 and 3 infection.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Nonstructural protein 5A inhibitor

Purity

≥99%

Product Properties

• ALogP: 5.812
• HBD Count: 4
• Rotatable Bond: 13

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC.Cl.Cl
• 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
• InChIKey: BVZLLUDATICXCI-JMSCDMLISA-N
• 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
• Isomeric SMILES: CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.Cl.Cl
• PubChem CID: 25154713
• Molecular Weight: 811.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Valine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Biphenyls and derivatives Alpha amino acid amides Phenylimidazoles N-acylpyrrolidines Tertiary carboxylic acid amides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid amide - Biphenyl - 5-phenylimidazole - 4-phenylimidazole - N-acylpyrrolidine - Monocyclic benzene moiety - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Carboximidic acid derivative - Propargyl-type 1,3-dipolar organic compound - Hydrochloride - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: hydrochloride

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (123.18 mM); Water: 100 mg/mL (123.18 mM); Ethanol: 100 mg/mL (123.18 mM)
• Sensitivity: Moisture sensitive
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 123.18305
• Water(mg / mL) Max Solubility: 100
• Water(mM) Max Solubility: 123.18305
• Molecular Weight: 811.800 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 13
• Exact Mass: 810.339 Da
• Monoisotopic Mass: 810.339 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 56
• Formal Charge: 0
• Complexity: 1190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3