NP-G2-044 - ≥98% , CAS No.1807454-59-6

CAS: 1807454-59-6 Cat. No.: N412831 Fórmula: C₂₁H₁₆F₃N₃O₂ Peso molecular: 399.37

GRADE & PURITY ≥98%

Synonyms

AKOS040759669 | 2-Methyl-N-(1-(4-(trifluoromethyl)benzyl)-1H-indazol-3-yl)furan-3-carboxamide | DTXSID801127289 | NP-G2-044 | 1ER2O3UZ4W | MS-26765 | EX-A3988 | s2962 | 2-Methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazol-3-yl]-3-furancarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

NP-G2-044 NP-G2-044 is a potent, orally active inhibitor of the actin-bundling activity of fascin with IC50 of ~0.2 μM. NP-G2-044 blocks tumor metastasis and increases antitumor immune response.

Targets

fascin (Cell-free assay) 0.2 μM

Specifications

Sinónimos

AKOS040759669 | 2-Methyl-N-(1-(4-(trifluoromethyl)benzyl)-1H-indazol-3-yl)furan-3-carboxamide | DTXSID801127289 | NP-G2-044 | 1ER2O3UZ4W | MS-26765 | EX-A3988 | s2962 | 2-Methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]-1H-indazol-3-yl]-3-furancarboxamide

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

NP-G2-044 is a potent, orally active inhibitor of the actin-bundling activity of fascin with IC50 of ~0.2 μM. NP-G2-044 blocks tumor metastasis and increases antitumor immune response.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Propiedades del producto

• ALogP: 4.778
• hba_count: 3
• Recuento HBD: 1
• Enlace rotable: 5

Nombres e identificadores

• Pubchem Sid: 504772683
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772683
• Sonrisas canónicas: CC1=C(C=CO1)C(=O)NC2=NN(C3=CC=CC=C32)CC4=CC=C(C=C4)C(F)(F)F
• IUPAC Name: 2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-3-carboxamide
• InChIKey: XLLRLAABUFOJPC-UHFFFAOYSA-N
• INCHI: 1S/C21H16F3N3O2/c1-13-16(10-11-29-13)20(28)25-19-17-4-2-3-5-18(17)27(26-19)12-14-6-8-15(9-7-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,26,28)
• Isómeros SMILES: CC1=C(C=CO1)C(=O)NC2=NN(C3=CC=CC=C32)CC4=CC=C(C=C4)C(F)(F)F
• Peso molecular: 399.37
• Reaxy-Rn: 28590266
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28590266&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Indazoles Furan-3-carboxylic acid and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Benzopyrazole - Indazole - Furoic acid or derivatives - Furan-3-carboxylic acid or derivatives - Imidolactam - Azole - Furan - Pyrazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Oxacycle - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Objetivos asociados (humanos)

MDA-MB-231 (73002 Activities)

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

Objetivos asociados (no humanos)

4T1 (1737 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility (25°C) In vitro DMSO: 80 mg/mL (200.31 mM); Ethanol: 80 mg/mL (200.31 mM); Water: Insoluble
• DMSO (mg/ml) Solubilidad máxima: 80
• DMSO (mM) Solubilidad máxima: 200.315496907629
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 399.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 399.119 Da
• Monoisotopic Mass: 399.119 Da
• Topological Polar Surface Area: 60.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 580.000
• 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