SX-682 - Moligand™, 10mM in DMSO , Interleukin-8 receptors, CXCR1/CXCR2 inhibitor, CAS No.1648843-04-2, Interleukin-8 receptors, CXCR1/CXCR2 inhibitor

CAS: 1648843-04-2 Cat. No.: S422044 分子式: C₁₉H₁₄BF₄N₃O₄S 分子量: 467.2 PubChem CID: 90467234

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

(2-(((5-((4-Fluorophenyl)carbamoyl)pyrimidin-2-yl)thio)methyl)-4-(trifluoromethoxy)phenyl)boronicacid | GTPL10165 | AKOS040759427 | EX-A4295 | AC-36549 | SB17394 | H5212R2DPM | 1648843-04-2 | BCP32154 | (2-(((5-((4-Fluorophenyl)carbamoyl)pyrimidin-2-yl)th

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Information

SX-682 SX-682 is an orally bioavailable small-molecule allosteric inhibitor of CXCR1 and CXCR2 that blocks tumor MDSC recruitment and enhances T cell activation and antitumor immunity.

Targets

CXCR1 ; CXCR2

In vivo

Whole tumor accumulation of CXCL1 in vivo in MOC1 and LLC tumors is significantly greater than oral mucosa and normal lung, respectively, and not diminished with SX-682 treatment. Plasma accumulation of CXCL1 is greater in tumor-bearing mice compared with naive for both models and increases following SX-682 treatment. Treatment of mice bearing MOC1 or LLC tumors with SX-682 beginning 10 or 20 days after tumor initiation does not alter CXCR1 or CXCR2 expression on tumor cells in vivo.^[2] Following in vivo SX-682 treatment, tumor PMN-MDSC expression of cell surface TGF-β or superoxide dismutase 1/2 genes, responsible for the generation of H₂O₂, is not significantly altered.^[3]

Specifications

同義語

(2-(((5-((4-Fluorophenyl)carbamoyl)pyrimidin-2-yl)thio)methyl)-4-(trifluoromethoxy)phenyl)boronicacid | GTPL10165 | AKOS040759427 | EX-A4295 | AC-36549 | SB17394 | H5212R2DPM | 1648843-04-2 | BCP32154 | (2-(((5-((4-Fluorophenyl)carbamoyl)pyrimidin-2-yl)th

仕様と純度

Moligand™, 10mM in DMSO

生化学的・生理学的メカニズム

SX-682 is an orally bioavailable small-molecule allosteric inhibitor of CXCR1 and CXCR2 that blocks tumor MDSC recruitment and enhances T cell activation and antitumor immunity.

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

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。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Interleukin-8 receptors, CXCR1/CXCR2 inhibitor

製品の性質

ALogP

5.761

HBD数

1

回転可能な結合

8

名前と識別子

パブケム・シド

528767239

カノニカル・スマイル

B(C1=C(C=C(C=C1)OC(F)(F)F)CSC2=NC=C(C=N2)C(=O)NC3=CC=C(C=C3)F)(O)O

IUPAC Name

[2-[[5-[(4-fluorophenyl)carbamoyl]pyrimidin-2-yl]sulfanylmethyl]-4-(trifluoromethoxy)phenyl]boronic acid

InChIKey

SDUDZBCEHIZMFZ-UHFFFAOYSA-N

INCHI

1S/C19H14BF4N3O4S/c21-13-1-3-14(4-2-13)27-17(28)12-8-25-18(26-9-12)32-10-11-7-15(31-19(22,23)24)5-6-16(11)20(29)30/h1-9,29-30H,10H2,(H,27,28)

異性体SMILES

B(C1=C(C=C(C=C1)OC(F)(F)F)CSC2=NC=C(C=N2)C(=O)NC3=CC=C(C=C3)F)(O)O

PubChem CID

90467234

分子量

467.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Pyrimidinecarboxylic acids and derivatives Phenol ethers Phenoxy compounds Alkylarylthioethers Fluorobenzenes Aryl fluorides Heteroaromatic compounds Trihalomethanes Boronic acids Secondary carboxylic acid amides Organic metalloid salts Azacyclic compounds Sulfenyl compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Pyrimidine-5-carboxylic acid or derivatives - Phenol ether - Phenoxy compound - Aryl thioether - Fluorobenzene - Halobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Pyrimidine - Heteroaromatic compound - Trihalomethane - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Sulfenyl compound - Carboxylic acid derivative - Thioether - Organofluoride - Organic metalloid moeity - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Halomethane - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

• DMSO（mg / mL） 最大溶解度: 93
• DMSO（mM） 最大溶解度: 199.058219178082
• 水（mg / mL） 最大溶解度: ˂1
• 分子量: 467.200 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 467.073 Da
• Monoisotopic Mass: 467.073 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 606.000
• 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

XLogP3