GSK121 trifluoroacetate - Moligand™, ≥98% , CAS No.1652591-80-4

CAS: 1652591-80-4 Cat. No.: G412960 Peso molecular: 501.50 PubChem CID: 86340181

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

GSK121 trifluoroacetate is a selective inhibitor of PAD4.

Specifications

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CN1C2=C(C=C(C=C2)C(=O)N3CCCC(C3)N)N=C1C4=CC5=CC=CC=C5N4C.C(=O)(C(F)(F)F)O
• IUPAC Name: (3-aminopiperidin-1-yl)-[1-methyl-2-(1-methylindol-2-yl)benzimidazol-5-yl]methanone;2,2,2-trifluoroacetic acid
• InChIKey: CUCLWQZRCAQPJM-UHFFFAOYSA-N
• INCHI: 1S/C23H25N5O.C2HF3O2/c1-26-19-8-4-3-6-15(19)13-21(26)22-25-18-12-16(9-10-20(18)27(22)2)23(29)28-11-5-7-17(24)14-28;3-2(4,5)1(6)7/h3-4,6,8-10,12-13,17H,5,7,11,14,24H2,1-2H3;(H,6,7)
• Isómeros SMILES: CN1C2=C(C=C(C=C2)C(=O)N3CCCC(C3)N)N=C1C4=CC5=CC=CC=C5N4C.C(=O)(C(F)(F)F)O
• PubChem CID: 86340181
• Peso molecular: 501.50

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzoylpiperidines
• Alternative Parents: N-alkylindoles Benzimidazoles Indoles Aminopiperidines Benzenoids N-substituted imidazoles N-methylpyrroles Heteroaromatic compounds Tertiary carboxylic acid amides Alpha-halocarboxylic acids Amino acids and derivatives Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Monoalkylamines Organic oxides Hydrocarbon derivatives Carbonyl compounds Organofluorides Alkyl fluorides
• Molecular Framework: Not available
• Substituents: N-benzoylpiperidine - N-alkylindole - Benzimidazole - Indole - Indole or derivatives - 3-aminopiperidine - N-methylpyrrole - Benzenoid - N-substituted imidazole - Substituted pyrrole - Alpha-halocarboxylic acid or derivatives - Heteroaromatic compound - Azole - Imidazole - Alpha-halocarboxylic acid - Tertiary carboxylic acid amide - Pyrrole - Amino acid or derivatives - Carboxamide group - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organic oxide - Alkyl halide - Amine - Primary aliphatic amine - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

Propiedades químicas y físicas

• Peso molecular: 501.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 501.199 Da
• Monoisotopic Mass: 501.199 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 698.000
• 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: 2

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