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

CAS: 1132935-63-7 Cat. No.: D413282 Fórmula: C₂₆H₂₇N₃O₅S Peso molecular: 493.57 Número CE: 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

Visão geral

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

Sinónimos

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

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

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

Condições de armazenamento de armazenamento

Store at -20°C,Argon charged

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Pureza

≥98%

Propriedades do produto

ALogP

3.492

hba_count

5

Contagem HBD

2

Ligação rotativa

6

Nomes e identificadores

Pubchem Sid

528775789

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528775789

Sorrisos canónicos

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)

SMILES isoméricas

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

Peso molecular

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
    • Classe Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

CRBN Tclin Protein cereblon (139 Activities)

Discover Target: CRBN

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

Alvos associados (não humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 98 mg/mL (198.55 mM); Water: Insoluble; Ethanol: Insoluble
• Sensibilidade: Moisture sensitive
• DMSO (mg/mL) Solubilidade máxima: 98
• DMSO (mM) Solubilidade máxima: 198.553396681322
• Água (mg/mL) Solubilidade máxima: ＜1
• Ponto de fusão (°C): >192ºC
• Peso molecular: 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