SPI-112 - ≥96% , CAS No.1051387-90-6

CAS: 1051387-90-6 Cat. No.: S412267 分子式: C₂₂H₁₇FN₄O₅S 分子量: 468.46 PubChem CID: 135924028

GRADE & PURITY ≥96%

Synonyms

Benzoic acid,3-​[(2Z)​-​2-​[5-​[[[(4-​fluorophenyl)​methyl]​amino]​sulfonyl]​-​1,​2-​dihydro-​2-​oxo-​3H-​indol-​3-​ylidene]​hydrazinyl]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

SPI-112 SPI-112 is a not cell permeable inhibitor of Src homology region 2 domain-containing phosphatase 2 (SHP-2, PTPN11) with IC50 of 1 μM in cell-free assay.

Targets

SHP-2 (Cell-free assay) 1 μM

Specifications

同義語

Benzoic acid,3-​[(2Z)​-​2-​[5-​[[[(4-​fluorophenyl)​methyl]​amino]​sulfonyl]​-​1,​2-​dihydro-​2-​oxo-​3H-​indol-​3-​ylidene]​hydrazinyl]​-

仕様と純度

≥96%

生化学的・生理学的メカニズム

SPI-112 is a not cell permeable inhibitor of Src homology region 2 domain-containing phosphatase 2 (SHP-2, PTPN11) with IC50 of 1 μM in cell-free assay.

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

≥96%

製品の性質

• ALogP: 2.859
• HBD数: 3
• 回転可能な結合: 7

名前と識別子

• パブケム・シド: 504773454
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504773454
• カノニカル・スマイル: C1=CC(=CC(=C1)N=NC2=C(NC3=C2C=C(C=C3)S(=O)(=O)NCC4=CC=C(C=C4)F)O)C(=O)O
• IUPAC Name: 3-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoic acid
• InChIKey: ZSXZSNNAEVDPNL-UHFFFAOYSA-N
• INCHI: 1S/C22H17FN4O5S/c23-15-6-4-13(5-7-15)12-24-33(31,32)17-8-9-19-18(11-17)20(21(28)25-19)27-26-16-3-1-2-14(10-16)22(29)30/h1-11,24-25,28H,12H2,(H,29,30)
• 異性体SMILES: C1=CC(=CC(=C1)N=NC2=C(NC3=C2C=C(C=C3)S(=O)(=O)NCC4=CC=C(C=C4)F)O)C(=O)O
• PubChem CID: 135924028
• 分子量: 468.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Hydroxyindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Indoles Benzoic acids Benzoyl derivatives Fluorobenzenes Substituted pyrroles Organosulfonamides Aryl fluorides Heteroaromatic compounds Aminosulfonyl compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Indole - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Benzenoid - Organosulfonic acid amide - Substituted pyrrole - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Azo compound - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl 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

関連ターゲット（人間）

PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)

Discover Target: PTPN6

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）

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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: 94 mg/mL (200.65 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO（mg / mL） 最大溶解度: 94
• DMSO（mM） 最大溶解度: 200.657473423558
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 468.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 468.09 Da
• Monoisotopic Mass: 468.09 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 814.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1051387-90-6, the molecular formula is C22H17FN4O5S, and the molecular weight is 468.46 g/mol. InChIKey ZSXZSNNAEVDPNL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.