RWJ 50271 - ≥97% , CAS No.162112-37-0

CAS: 162112-37-0 Cat. No.: R288074 分子式: C₁₈H₁₇F₃N₄O₂S 分子量: 410.41 PubChem CID: 9953357

グレード＆純度 ≥97%

Synonyms

N-(3-Hydroxypropyl)-5-methyl-1-[-4-[3-(trifluoromethyl)phenyl)]-2-thiazolyl]-1H-pyrazole-4-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

RWJ 50271 is an selective and orally active inhibitor of lymphocyte function-associated antigen-1/intercellular adhesion molecule-1(LFA-1/ICAM-1) interaction with an IC50 of 5.0 μM (HL60 cells). RWJ 50271 inhibits LFA-1/ICAM-1-mediated cell adhesion.

仕様

同義語

N-(3-Hydroxypropyl)-5-methyl-1-[-4-[3-(trifluoromethyl)phenyl)]-2-thiazolyl]-1H-pyrazole-4-carboxamide

仕様と純度

≥97%

生化学的・生理学的メカニズム

Selective inhibitor of LFA-1 (lymphocyte function-associated antigen-1) adhesion to soluble intercellular adhesion molecule (sICAM) (IC50= 5μM in HL60 cells).

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。

アクションタイプ

INHIBITOR

純度

≥97%

名前と識別子

パブケム・シド

528766919

カノニカル・スマイル

CC1=C(C=NN1C2=NC(=CS2)C3=CC(=CC=C3)C(F)(F)F)C(=O)NCCCO

IUPAC Name

N-(3-hydroxypropyl)-5-methyl-1-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-4-carboxamide

InChIKey

HOFGTYCLOKDAES-UHFFFAOYSA-N

INCHI

1S/C18H17F3N4O2S/c1-11-14(16(27)22-6-3-7-26)9-23-25(11)17-24-15(10-28-17)12-4-2-5-13(8-12)18(19,20)21/h2,4-5,8-10,26H,3,6-7H2,1H3,(H,22,27)

異性体SMILES

CC1=C(C=NN1C2=NC(=CS2)C3=CC(=CC=C3)C(F)(F)F)C(=O)NCCCO

PubChem CID

9953357

分子量

410.41

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: Pyrazole-4-carboxamides 2,4-disubstituted thiazoles Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Alkanolamines Primary alcohols Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Pyrazole-4-carboxamide - 2,4-disubstituted 1,3-thiazole - Azole - Pyrazole - Heteroaromatic compound - Thiazole - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Alkanolamine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Organic oxide - Organic oxygen compound - Alkyl halide - Primary alcohol - Hydrocarbon derivative - Organic nitrogen compound - Alkyl fluoride - Aromatic heteromonocyclic 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）

HL-60 (67320 Activities)

Explore this target

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

ITGAL Tclin Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (760 Activities)

Discover Target: ITGAL

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

ITGB2 Tclin Integrin alpha-M/beta-2 (32 Activities)

Discover Target: ITGB2

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）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 41.04, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 4.1, Max Conc. mM: 10
• 分子量: 410.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 410.102 Da
• Monoisotopic Mass: 410.102 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 539.000
• 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