RU-301 - ≥99% , CAS No.1110873-99-8

CAS: 1110873-99-8 Cat. No.: R412161 分子式: C₂₁H₁₉F₃N₄O₄S 分子量: 480.46 EC番号: 996-278-4 PubChem CID: 40135492

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

RU-301 RU-301 is a pan- TAM receptor (Axl, Tyro3 and Mertk) inhibitor that blocks the Axl receptor dimerization site with Kd of 12 μM and IC50 of 10 μM, respectively.

Targets

Axl (Cell-free assay); Axl (Cell-free assay) 10 μM; 12 μM(Kd)

Specifications

仕様と純度

≥99%

生化学的・生理学的メカニズム

RU-301 is a pan-TAM receptor (Axl, Tyro3 and Mertk) inhibitor that blocks the Axl receptor dimerization site with Kd of 12 μM and IC50 of 10 μM, respectively.

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

≥99%

製品の性質

• ALogP: 4.272
• HBD数: 2
• 回転可能な結合: 10

名前と識別子

• パブケム・シド: 504770145
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504770145
• カノニカル・スマイル: CC1=NOC(=C1)CSC2=CC=CC=C2C(=O)NCCNC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzamide
• InChIKey: BPHPWPNHNGXNPR-UHFFFAOYSA-N
• INCHI: 1S/C21H19F3N4O4S/c1-13-10-15(32-27-13)12-33-19-5-3-2-4-16(19)20(29)26-9-8-25-17-7-6-14(21(22,23)24)11-18(17)28(30)31/h2-7,10-11,25H,8-9,12H2,1H3,(H,26,29)
• 異性体SMILES: CC1=NOC(=C1)CSC2=CC=CC=C2C(=O)NCCNC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]
• PubChem CID: 40135492
• 分子量: 480.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids and derivatives
• Alternative Parents: Trifluoromethylbenzenes Benzamides Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Thiophenol ethers Phenylalkylamines Secondary alkylarylamines Alkylarylthioethers Vinylogous thioesters Heteroaromatic compounds Isoxazoles Secondary carboxylic acid amides Amino acids and derivatives Sulfenyl compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic zwitterions Organofluorides Organic salts Hydrocarbon derivatives Organooxygen compounds Organic oxides Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-sulfanylbenzoic acid or derivatives - Trifluoromethylbenzene - Benzamide - Nitrobenzene - Benzoyl - Aryl thioether - Nitroaromatic compound - Thiophenol ether - Aniline or substituted anilines - Phenylalkylamine - Alkylarylthioether - Secondary aliphatic/aromatic amine - Vinylogous thioester - Azole - Heteroaromatic compound - Isoxazole - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Allyl-type 1,3-dipolar organic compound - Thioether - Sulfenyl compound - Organohalogen compound - Amine - Organic oxygen compound - Alkyl halide - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic zwitterion - Organic salt - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
• 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

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 96 mg/mL (199.8 mM); Ethanol: 2.5 mg/mL (5.2 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 96
• DMSO（mM） 最大溶解度: 199.80851683803
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 480.500 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 480.108 Da
• Monoisotopic Mass: 480.108 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 666.000
• 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