Dasabuvir (ABT-333) - Moligand™, ≥98% , CAS No.1132935-63-7

CAS: 1132935-63-7 Cat. No.: D413282 Molecular Weight: 493.57 EC Number: 805-439-9

GRADE & PURITY Moligand™, ≥98%

Synonyms

DE54EQW8T1 | DASABUVIR [USAN] | SCHEMBL351053 | Sodium 3-(3-tert-butyl-4-methoxy-5-{6- [(methylsulfonyl)amino]naphthalene-2-yl}phenyl)-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-ide hydrate (1:1:1) | DTXSID301025953 | DB09183 | N-{6-[3-tert-butyl-5-(2,4-dioxo-1

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Information

Dasabuvir (ABT-333) Dasabuvir (ABT-333) is a non-nucleoside inhibitor of NS5B viral RNA-dependent RNA polymerase that inhibits recombinant NS5B polymerases derived from HCV genotype 1a and 1b clinical isolates with IC50 values between 2.2 and 10.7 nM. It is at least 7,000-fold selective for the inhibition of HCV genotype 1 polymerases over human/mammalian polymerases.

Specifications

Synonyms

DE54EQW8T1 | DASABUVIR [USAN] | SCHEMBL351053 | Sodium 3-(3-tert-butyl-4-methoxy-5-{6- [(methylsulfonyl)amino]naphthalene-2-yl}phenyl)-2, 6-dioxo-3, 6-dihydro-2H-pyrimidin-1-ide hydrate (1:1:1) | DTXSID301025953 | DB09183 | N-{6-[3-tert-butyl-5-(2, 4-dioxo-1

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Dasabuvir (ABT-333) is a non-nucleoside inhibitor of NS5B viral RNA-dependent RNA polymerase that inhibits recombinant NS5B polymerases derived from HCV genotype 1a and 1b clinical isolates with IC50 values between 2.2 and 10.7 nM. It is at least 7, 000-fo

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Purity

≥98%

Product Properties

• ALogP: 3.492
• hba_count: 5
• HBD Count: 2
• Rotatable Bond: 6

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C)N4C=CC(=O)NC4=O
• IUPAC Name: N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
• InChIKey: NBRBXGKOEOGLOI-UHFFFAOYSA-N
• INCHI: 1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)
• Isomeric SMILES: CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)NS(=O)(=O)C)N4C=CC(=O)NC4=O
• Molecular Weight: 493.57
• Reaxy-Rn: 19076087
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19076087&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Sulfanilides Methoxyanilines Phenylpropanes Phenoxy compounds Anisoles Methoxybenzenes Pyrimidones Alkyl aryl ethers Organosulfonamides Organic sulfonamides Hydropyrimidines Aminosulfonyl compounds Heteroaromatic compounds Vinylogous amides Lactams Ureas Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylnaphthalene - Sulfanilide - Phenylpropane - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Organic sulfonic acid amide - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Urea - Lactam - Ether - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
• External Descriptors: aromatic ether - sulfonamide - pyrimidone - ring assembly - naphthalenes

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

Associated Targets(Human)

CRBN Tclin Protein cereblon (139 Activities)

Discover Target: CRBN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NS5B Hepatitis C virus NS5B RNA-dependent RNA polymerase (3026 Activities)

Discover Target: NS5B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hepatitis C virus (23859 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NS4A Hepatitis C virus serine protease, NS3/NS4A (1215 Activities)

Discover Target: NS4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 98 mg/mL (198.55 mM); Water: Insoluble; Ethanol: Insoluble
• Sensitivity: Moisture sensitive
• DMSO(mg / mL) Max Solubility: 98
• DMSO(mM) Max Solubility: 198.553396681322
• Water(mg / mL) Max Solubility: ＜1
• Melt Point(°C): >192ºC
• Molecular Weight: 493.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 493.167 Da
• Monoisotopic Mass: 493.167 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 938.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1