PTP1B-IN-1 - Moligand™,≥98% , CAS No.612530-44-6

CAS: 612530-44-6 Cat. No.: P648716 Formula: C₈H₈N₂O₃S Peso molecolare: 212.23 PubChem CID: 4369452

GRADE & PURITY Moligand™, ≥98%

Synonyms

1,2,5-Thiadiazolidin-3-one,5-phenyl-,1,1-dioxide | 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE | C16081 | 2bge | 5-phenyl-1 | BCP11056 | DB08593 | 1,1-Dioxo-5-phenyl-1lambda*6*-[1,2,5]thiadiazolidin-3-one | SCHEMBL1732116 | 1,1-dioxo-5-phenyl-1,2,5-thiadiazoli

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

PTP1B-IN-1 (Compound 7a) is a small molecule inhibitor of PTP1B with an IC50 value of 1.6 mM. It is often used as the mother core for derivatives of analogues.

Specifications

Sinonimi

1,2,5-Thiadiazolidin-3-one,5-phenyl-,1,1-dioxide | 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE | C16081 | 2bge | 5-phenyl-1 | BCP11056 | DB08593 | 1,1-Dioxo-5-phenyl-1lambda*6*-[1,2,5]thiadiazolidin-3-one | SCHEMBL1732116 | 1,1-dioxo-5-phenyl-1,2,5-thiadiazoli

Specifiche e purezza

Moligand™,≥98%

Meccanismi biochimici e fisiologici

PTP1B-IN-1 is a potent protein tyrosine phosphatase-1B (PTP1B) inhibitor with IC50 of 1.6 mM; 1,2,5-thiadiazolidin-3-one-1,1-dioxide scaffold for derivatives synthesis.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

528766712

Sorrisi canonici

C1C(=O)NS(=O)(=O)N1C2=CC=CC=C2

IUPAC Name

1,1-dioxo-5-phenyl-1,2,5-thiadiazolidin-3-one

InChIKey

LDCZCUKQWRZSDT-UHFFFAOYSA-N

INCHI

1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)

Isomeri SMILES

C1C(=O)NS(=O)(=O)N1C2=CC=CC=C2

PubChem CID

4369452

Peso molecolare

212.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Alpha amino acids and derivatives Thiadiazolidines Organic sulfuric acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Sulfanilide - Organic sulfuric acid or derivatives - Thiadiazolidine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• External Descriptors: thiadiazolidine

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO : ≥ 38 mg/mL (179.05 mM)
• Sensibilità: Moisture sensitive
• Peso molecolare: 212.230 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 212.026 Da
• Monoisotopic Mass: 212.026 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 327.000
• 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