TAS-119 - Moligand™, ≥98% , Inhibitor of aurora kinase A;Inhibitor of aurora kinase B, CAS No.1453099-83-6, Inhibitor of aurora kinase A;Inhibitor of aurora kinase B

CAS: 1453099-83-6 Cat. No.: V614743 Formula: C₂₃H₂₂Cl₂FN₅O₃ Molecular Weight: 506.36

GRADE & PURITY Moligand™, ≥98%

Synonyms

UNII-6A57J83J27 | 1453099-83-6 | TAS119 | TAS-119 | 1-(2,3-Dichlorobenzoyl)-4-((5-fluoro-6-((5-methyl-1H-pyrazol-3-yl)amino)pyridin-2-yl)methyl)piperidine-4-carboxylic acid | VIC1911 | AKOS040754143 | VIC 1911 | 4-Piperidinecarboxylic acid, 1-(2,3-dichlor

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

TAS-119 is a potent Aurora A inhibitor with an IC50 of 1.0 nM. TAS-119 shows high selectivity for Aurora A over other protein kinases, including Aurora B (IC50 of 95 nM). TAS-119 has potent antitumor activites.         

Specifications

Synonyms

UNII-6A57J83J27 | 1453099-83-6 | TAS119 | TAS-119 | 1-(2,3-Dichlorobenzoyl)-4-((5-fluoro-6-((5-methyl-1H-pyrazol-3-yl)amino)pyridin-2-yl)methyl)piperidine-4-carboxylic acid | VIC1911 | AKOS040754143 | VIC 1911 | 4-Piperidinecarboxylic acid, 1-(2,3-dichlor

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C,Argon charged

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

Mechanism of action

Inhibitor of aurora kinase A;Inhibitor of aurora kinase B

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528767349
• Canonical Smiles: CC1=CC(=NN1)NC2=C(C=CC(=N2)CC3(CCN(CC3)C(=O)C4=C(C(=CC=C4)Cl)Cl)C(=O)O)F
• IUPAC Name: 1-(2,3-dichlorobenzoyl)-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridin-2-yl]methyl]piperidine-4-carboxylic acid
• InChIKey: PLAVWQHGBMTMFR-UHFFFAOYSA-N
• INCHI: 1S/C23H22Cl2FN5O3/c1-13-11-18(30-29-13)28-20-17(26)6-5-14(27-20)12-23(22(33)34)7-9-31(10-8-23)21(32)15-3-2-4-16(24)19(15)25/h2-6,11H,7-10,12H2,1H3,(H,33,34)(H2,27,28,29,30)
• Isomeric SMILES: CC1=CC(=NN1)NC2=C(C=CC(=N2)CC3(CCN(CC3)C(=O)C4=C(C(=CC=C4)Cl)Cl)C(=O)O)F
• Alternate CAS: 1453099-83-6
• MeSH Entry Terms: 1-(2,3-dichlorobenzoyl)-4-((5-fluoro-6-((5-methyl-1H-pyrazol-3-yl)amino)pyridin-2-yl)methyl)piperidine-4-carboxylic acid;TAS-119
• Molecular Weight: 506.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Piperidinecarboxylic acids Benzamides Dichlorobenzenes Aminopyridines and derivatives Imidolactams Aryl chlorides Aryl fluorides Pyrazoles Vinylogous halides Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Secondary amines Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoylpiperidine - 1-benzoylpiperidine - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - N-acyl-piperidine - Piperidinecarboxylic acid - Benzamide - Benzoic acid or derivatives - 1,2-dichlorobenzene - Aminopyridine - Halobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Piperidine - Pyridine - Imidolactam - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Vinylogous halide - Pyrazole - Amino acid or derivatives - Amino acid - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Organochloride - Hydrocarbon derivative - Amine - Organic oxide - Organofluoride - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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)

AURKA Tchem Aurora kinase A (2 Activities)

Discover Target: AURKA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AURKB Tchem Aurora kinase B (0 Activities)

Discover Target: AURKB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)

Discover Target: AURKB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 506.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 505.108 Da
• Monoisotopic Mass: 505.108 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 741.000
• 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