TNF-α-IN-1 - Moligand™,≥99% , CAS No.444287-49-4

CAS: 444287-49-4 Cat. No.: T649848 Summenformel: C₁₆H₁₄ClN₃O₅ Molekulargewicht: 363.75 PubChem CID: 10270102

GRADE & PURITY Moligand™, ≥99%

Synonyms

2-Chloro-N-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)methyl)acetamide

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Application

PROTAC

Übersicht

TNF-α-IN-1 is a TNF-α inhibitor extracted from patent US20030096841A1, compound example I-7.

Form:Solid

IC50& Target:TNF-α

Specifications

Synonyme

2-Chloro-N-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)methyl)acetamide

Spezifikationen & Reinheit

Moligand™,≥99%

Biochemische und physiologische Mechanismen

TNF-α-IN-1 is a TNF-α inhibitor extracted from patent US20030096841A1, compound example I-7.

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Reinheit

≥99%

Namen und Kennungen

Kanonisches Lächeln

C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC(=C3C2=O)CNC(=O)CCl

IUPAC Name

2-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]acetamide

InChIKey

XRAYWKDMFVKUTJ-UHFFFAOYSA-N

INCHI

1S/C16H14ClN3O5/c17-6-12(22)18-7-8-2-1-3-9-13(8)16(25)20(15(9)24)10-4-5-11(21)19-14(10)23/h1-3,10H,4-7H2,(H,18,22)(H,19,21,23)

Isomere SMILES

C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC(=C3C2=O)CNC(=O)CCl

PubChem CID

10270102

Molekulargewicht

363.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Isoindoles and derivatives
      • Subclass Isoindolines
        • Ebene5 Isoindolones
          • Ebene6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Alpha amino acids and derivatives Isoindoles Piperidinediones Delta lactams Benzenoids N-substituted carboxylic acid imides N-unsubstituted carboxylic acid imides Chloroacetamides Dicarboximides Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Alpha-amino acid or derivatives - Isoindole - Piperidinedione - Delta-lactam - Piperidinone - Carboxylic acid imide, n-substituted - Piperidine - Benzenoid - Carboxylic acid imide - Dicarboximide - Chloroacetamide - Carboxylic acid imide, n-unsubstituted - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Alkyl halide - Organic oxygen compound - Alkyl chloride - Organohalogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organochloride - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 200 mg/mL (549.83 mM; Need ultrasonic)
• Molekulargewicht: 363.750 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 363.062 Da
• Monoisotopic Mass: 363.062 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 637.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1