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

CAS: 1652591-80-4 Cat. No.: G412960 Molecular Weight: 501.50 PubChem CID: 86340181

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

GSK121 trifluoroacetate is a selective inhibitor of PAD4.

Specifications

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical 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
• 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)
• Isomeric 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
• Molecular Weight: 501.50

Taxonomic Classification

Taxonomy Tree

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

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

Chemical and Physical Properties

• Molecular Weight: 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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