CP 43 - ≥98%(HPLC) , CAS No.850467-66-2

CAS: 850467-66-2 Cat. No.: C287360 Molecular Weight: 384.47

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-(2-Oxo-2-((1,2,3,4-tetrahydronaphthalen-1-yl)amino)ethyl)-[1,1'-biphenyl]-4-carboxamide | TAO Kinase inhibitor 1

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-(2-Oxo-2-((1, 2, 3, 4-tetrahydronaphthalen-1-yl)amino)ethyl)-[1, 1'-biphenyl]-4-carboxamide | TAO Kinase inhibitor 1

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent TAO kinase (TAOK) inhibitor (IC50values are 11 nM/L and 15 nM/L for TAOK1 and TAOK2, respectively). Inhibits TAOK phosphorylation and activation of JNKin vitro. Prolongs duration of mitosis and increases mitotic cell death in the SKBR3 breast cance

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.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1CC(C2=CC=CC=C2C1)NC(=O)CNC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
• IUPAC Name: N-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-4-phenylbenzamide
• InChIKey: WQKXOAJVNFOHNZ-UHFFFAOYSA-N
• INCHI: 1S/C25H24N2O2/c28-24(27-23-12-6-10-20-9-4-5-11-22(20)23)17-26-25(29)21-15-13-19(14-16-21)18-7-2-1-3-8-18/h1-5,7-9,11,13-16,23H,6,10,12,17H2,(H,26,29)(H,27,28)
• Isomeric SMILES: C1CC(C2=CC=CC=C2C1)NC(=O)CNC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
• Molecular Weight: 384.47
• Reaxy-Rn: 12960090
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12960090&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Biphenyls and derivatives Alpha amino acid amides Tetralins Benzoyl derivatives Secondary carboxylic acid amides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Biphenyl - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Tetralin - Benzoyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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)

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

TAOK1 Tchem Serine/threonine-protein kinase TAO1 (2019 Activities)

Discover Target: TAOK1

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

TAOK3 Tchem Serine/threonine-protein kinase TAO3 (1005 Activities)

Discover Target: TAOK3

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 38.45, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 7.69, Max Conc. mM: 20
• Molecular Weight: 384.500 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 384.184 Da
• Monoisotopic Mass: 384.184 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 549.000
• 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