A 1899 - ≥98%(HPLC) , CAS No.498577-46-1

CAS: 498577-46-1 Cat. No.: A288648 Fórmula: C₃₀H₂₆F₂N₂O₃ Peso molecular: 500.55

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[(2,4-Difluorophenyl)methyl]-2'-[[[2-(4-methoxyphenyl)acetyl]amino]methyl][1,1'-biphenyl]-2-carboxamide | A1899 | S 20951 | S-20951 | S20951 | A-1899

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

N-[(2,4-Difluorophenyl)methyl]-2'-[[[2-(4-methoxyphenyl)acetyl]amino]methyl][1,1'-biphenyl]-2-carboxamide | A1899 | S 20951 | S-20951 | S20951 | A-1899

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Potent K2P3.1 (TASK-1) and K2P9.1 (TASK-3) channel blocker (IC50values are 7 nM and 70 nM for human TASK-1 and TASK-3 expressed in CHO cells, respectively). Displays >12.5-fold selectivity for TASK-1 and TASK-3 over other K+channels (IC50= 0.9 μM for K2P1

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

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

Pureza

≥98%(HPLC)

Nomes e identificadores

• Pubchem Sid: 488196335
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196335
• Sorrisos canónicos: COC1=CC=C(C=C1)CC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCC4=C(C=C(C=C4)F)F
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
• InChIKey: IXKPEYHRIVQTCU-UHFFFAOYSA-N
• INCHI: 1S/C30H26F2N2O3/c1-37-24-14-10-20(11-15-24)16-29(35)33-18-21-6-2-3-7-25(21)26-8-4-5-9-27(26)30(36)34-19-22-12-13-23(31)17-28(22)32/h2-15,17H,16,18-19H2,1H3,(H,33,35)(H,34,36)
• SMILES isoméricas: COC1=CC=C(C=C1)CC(=O)NCC2=CC=CC=C2C3=CC=CC=C3C(=O)NCC4=C(C=C(C=C4)F)F
• Peso molecular: 500.55
• Reaxy-Rn: 9366823
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9366823&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: Biphenyls and derivatives Phenylacetamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Fluorobenzenes Alkyl aryl ethers Aryl fluorides Secondary carboxylic acid amides Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - Biphenyl - Phenylacetamide - Anisole - Methoxybenzene - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organonitrogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl 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

Alvos associados (humanos)

KCNK17 Tchem Potassium channel subfamily K member 17 (1 Activities)

Discover Target: KCNK17

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNK3 Tclin Potassium channel subfamily K member 3 (3 Activities)

Discover Target: KCNK3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNK9 Tclin Potassium channel subfamily K member 9 (2 Activities)

Discover Target: KCNK9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNA5 Tclin Potassium voltage-gated channel subfamily A member 5 (1 Activities)

Discover Target: KCNA5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

KCNA5 Tclin Voltage-gated potassium channel subunit Kv1.5 (1353 Activities)

Discover Target: KCNA5

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

U2OS (164939 Activities)

Explore this target

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

HEK-293T (167025 Activities)

Explore this target

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

KCNK5 Tchem Potassium channel subfamily K member 5 (4 Activities)

Discover Target: KCNK5

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

Alvos associados (não humanos)

Kcnk3 Potassium channel subfamily K member 3 (21 Activities)

Discover Target: Kcnk3

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

Kcnk9 Potassium channel subfamily K member 9 (8 Activities)

Discover Target: Kcnk9

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 50.05, Max Conc. mM: 100
• Peso molecular: 500.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 500.191 Da
• Monoisotopic Mass: 500.191 Da
• Topological Polar Surface Area: 67.400 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 730.000
• 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

Perguntas frequentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

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 498577-46-1, the molecular formula is C30H26F2N2O3, and the molecular weight is 500.55 g/mol. InChIKey IXKPEYHRIVQTCU-UHFFFAOYSA-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.