MK-2048 - Moligand™, ≥98% , CAS No.869901-69-9

CAS: 869901-69-9 Cat. No.: M127457 분자식: C₂₁H₂₁ClFN₅O₄ 분자량: 461.87

GRADE & PURITY Moligand™, ≥98%

Synonyms

(6S)-2-((3-Chloro-4-fluorophenyl)methyl)-8-ethyl-1,2,6,7,8,9-hexahydro-10-hydroxy-N,6-dimethyl-1,9-dioxopyrazino(1',2':1,5)pyrrolo(2,3-d)pyridazine-4-carboxamide | (6S)-2-[(3-chloro-4-fluoro-phenyl)methyl]-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-6,7-dih

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

MK-2048 is a potent inhibitor of integrase (IN) and INR263K with IC50 of 2.6 nM and 1.5 nM, respectively.

Specifications

동의어

(6S)-2-((3-Chloro-4-fluorophenyl)methyl)-8-ethyl-1,2,6,7,8,9-hexahydro-10-hydroxy-N,6-dimethyl-1,9-dioxopyrazino(1',2':1,5)pyrrolo(2,3-d)pyridazine-4-carboxamide | (6S)-2-[(3-chloro-4-fluoro-phenyl)methyl]-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-6,7-dih

사양 및 순도

Moligand™, ≥98%

생화학 및 생리적 메커니즘

MK-2048 is a second generation integrase inhibitor, intended to be used against HIV infection. MK-2048 inhibits subtype B and subtype C integrase activities. MK-2048 inhibits R263K mutants slightly more effectively than G118R mutants. MK-2048 inhibits S21

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: CCN1CC(N2C3=C(C(=C2C1=O)O)C(=O)N(N=C3C(=O)NC)CC4=CC(=C(C=C4)F)Cl)C
• IUPAC Name: (13S)-5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-N,13-dimethyl-6,10-dioxo-1,4,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-3-carboxamide
• InChIKey: JSRREMIKIHJGAA-JTQLQIEISA-N
• INCHI: 1S/C21H21ClFN5O4/c1-4-26-8-10(2)28-16-14(18(29)17(28)21(26)32)20(31)27(25-15(16)19(30)24-3)9-11-5-6-13(23)12(22)7-11/h5-7,10,29H,4,8-9H2,1-3H3,(H,24,30)/t10-/m0/s1
• 이성체 SMILES: CCN1C[C@@H](N2C3=C(C(=C2C1=O)O)C(=O)N(N=C3C(=O)NC)CC4=CC(=C(C=C4)F)Cl)C
• 분자량: 461.87
• Reaxy-Rn: 22829520
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22829520&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 2-heteroaryl carboxamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: 2-heteroaryl carboxamides
• Alternative Parents: Chlorobenzenes Fluorobenzenes Pyridazinones Substituted pyrroles Aryl fluorides Aryl chlorides Heteroaromatic compounds Tertiary carboxylic acid amides Vinylogous acids Vinylogous amides Secondary carboxylic acid amides Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-heteroaryl carboxamide - Chlorobenzene - Fluorobenzene - Halobenzene - Pyridazinone - Monocyclic benzene moiety - Aryl chloride - Aryl fluoride - Pyridazine - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Pyrrole - Tertiary carboxylic acid amide - Lactam - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 2-heteroaryl carboxamides. These are compounds containing a heteroaromatic ring that carries a carboxamide group.
• External Descriptors: Not available

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

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Human immunodeficiency virus 1 (70413 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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO 9 mg/mL Water <1 mg/mL Ethanol <1 mg/mL
• 분자량: 461.900 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 461.127 Da
• Monoisotopic Mass: 461.127 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 828.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 869901-69-9, the molecular formula is C21H21ClFN5O4, and the molecular weight is 461.87 g/mol. InChIKey JSRREMIKIHJGAA-JTQLQIEISA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.