NGP 555 - ≥98% , CAS No.1304630-27-0

CAS: 1304630-27-0 Cat. No.: N414080 分子式: C₂₃H₂₃FN₄S 分子量: 406.52

GRADE & PURITY ≥98%

Synonyms

1304630-27-0 | AKOS040742286 | 1XA7T7L527 | 2-Thiazolamine, N-(5-ethyl-2,4-dimethylphenyl)-4-(3-fluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl)- | NGP555 | NGP-555 | CCG-268726 | s8603 | N-(5-ethyl-2,4-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phen

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

概要

Information

NGP 555 NGP 555 is a small-molecule modulator of γ-secretase and has been successful in achieving good oral absorption, brain penetration, CNS activity, and specificity for a lipid-based membrane target preclinically.

Targets

γ-secretase (Cell-free assay)

In vivo

NGP 555 has very good brain penetratiobsorption, distribution, metabolism, and excretion (ADME) properties. It efficiently crosses the blood-brain barrier, has a brain:plasma ratio of 0.93 (in Tg2576 mice) and shows in vivo efficacy for lowering the biomarker Aβ42 in rodent studies for brain and plasma. Chronic administration of NGP 555 (milled into chow) to Tg2576 mice results in a significant reduction of amyloid plaques.

Cell Research(from reference)

Cell lines：SH-SY5Y-APP cells 

Concentrations：10 nM-100 μM 

Incubation Time：18 h 

Specifications

同義語

1304630-27-0 | AKOS040742286 | 1XA7T7L527 | 2-Thiazolamine, N-(5-ethyl-2,4-dimethylphenyl)-4-(3-fluoro-4-(4-methyl-1H-imidazol-1-yl)phenyl)- | NGP555 | NGP-555 | CCG-268726 | s8603 | N-(5-ethyl-2,4-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phen

仕様と純度

≥98%

生化学的・生理学的メカニズム

NGP 555 is a small-molecule modulator of γ-secretase and has been successful in achieving good oral absorption, brain penetration, CNS activity, and specificity for a lipid-based membrane target preclinically.

保管条件

Store at -20°C,Argon charged

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。

アクションタイプ

MODULATOR

純度

≥98%

名前と識別子

パブケム・シド

504770817

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504770817

カノニカル・スマイル

CCC1=CC(=C(C=C1C)C)NC2=NC(=CS2)C3=CC(=C(C=C3)N4C=C(N=C4)C)F

IUPAC Name

N-(5-ethyl-2,4-dimethylphenyl)-4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine

InChIKey

WDEKUGNKKOGFOA-UHFFFAOYSA-N

INCHI

1S/C23H23FN4S/c1-5-17-10-20(15(3)8-14(17)2)26-23-27-21(12-29-23)18-6-7-22(19(24)9-18)28-11-16(4)25-13-28/h6-13H,5H2,1-4H3,(H,26,27)

異性体SMILES

CCC1=CC(=C(C=C1C)C)NC2=NC(=CS2)C3=CC(=C(C=C3)N4C=C(N=C4)C)F

分子量

406.52

Reaxy-Rn

24402333

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24402333&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: m-Xylenes Aniline and substituted anilines Fluorobenzenes 2,4-disubstituted thiazoles N-substituted imidazoles Aryl fluorides 2-amino-1,3-thiazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - M-xylene - Xylene - Aniline or substituted anilines - 2,4-disubstituted 1,3-thiazole - Fluorobenzene - Halobenzene - 1,3-thiazol-2-amine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Thiazole - Secondary amine - Azacycle - Organofluoride - Organohalogen compound - Amine - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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）

APH1A Tbio Gamma-secretase (4915 Activities)

Discover Target: APH1A

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）

Mus musculus (284745 Activities)

Explore this target

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

Brain (1 Activities)

Explore this target

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

Plasma (328 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: 40 mg/mL (98.39 mM); Ethanol: 3 mg/mL (7.37 mM); Water: Insoluble
• 分子量: 406.500 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 406.163 Da
• Monoisotopic Mass: 406.163 Da
• Topological Polar Surface Area: 71.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 537.000
• 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