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

CAS: 1807454-59-6 Cat. No.: N412831 分子式: C₂₁H₁₆F₃N₃O₂ 分子量: 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

概要

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

同義語

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

仕様と純度

≥98%

生化学的・生理学的メカニズム

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.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

製品の性質

ALogP

4.778

hba_count

3

HBD数

1

回転可能な結合

5

名前と識別子

パブケム・シド

504772683

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504772683

カノニカル・スマイル

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)

異性体SMILES

CC1=C(C=CO1)C(=O)NC2=NN(C3=CC=CC=C32)CC4=CC=C(C=C4)C(F)(F)F

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

MDA-MB-231 (73002 Activities)

Explore this target

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

関連ターゲット（非人間）

4T1 (1737 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 80 mg/mL (200.31 mM); Ethanol: 80 mg/mL (200.31 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 80
• DMSO（mM） 最大溶解度: 200.315496907629
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 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