SPI-112 - ≥96% , CAS No.1051387-90-6

CAS: 1051387-90-6 Cat. No.: S412267 Formula: C₂₂H₁₇FN₄O₅S Molecular Weight: 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

Overview

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

Synonyms

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

Specifications & Purity

≥96%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥96%

Product Properties

• alogp: 2.859
• hbd_count: 3
• rotatable_bond: 7

Names and Identifiers

• Pubchem Sid: 504773454
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773454
• Canonical 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
• 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)
• Isomeric 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
• Molecular Weight: 468.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 94 mg/mL (200.65 mM); Water: Insoluble; Ethanol: Insoluble
• dmso_mg_max_solubility: 94
• dmso_mM_max_solubility: 200.657473423558
• water_mg_max_solubility: ＜1
• Molecular Weight: 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

Frequently Asked Questions

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.