TAI-1 - ≥98% , CAS No.1334921-03-7

CAS: 1334921-03-7 Cat. No.: T413762 Molecular Weight: 431.51 PubChem CID: 53389629

GRADE & PURITY ≥98%

Synonyms

N-(4-(4-(4-methoxyphenoxy)-2,6-dimethylphenyl)thiazol-2-yl)isonicotinamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

TAI-1 TAI-1 is a potent and specific Hec1 inhibitor, which disrupts Hec1-Nek2 protein interaction.

Targets

Hec1

In vitro

TAI-1 disrupts the binding of Nek2 to Hec1, which leads to degradation of Nek2 and chromosomal misalignment. TAI-1 shows strong growth inhibitory potency at nM levels across a broad spectrum of tumor cells, and produces synergistic activity with doxorubicin, topotecan and paclitaxel in leukemia, breast and liver cancer cells.

In vivo

TAI-1 (20 mg/kg i.v. or 150 mg/kg p.o.) causes significant tumor growth delay in Huh-7 model and modest tumor inhibition in Colo205 and MDA-MB-231 models.

Cell Research(from reference)

Cell lines：MDA-MB-231, MDA-MB-468, K562, HeLa, MCF7, HCC1954, A549, COLO205, U2OS, Huh-7, U937, HepG2, KG-1, PC3, BT474, MV4-11, RS4;11, MOLM-13, WI-38, HUVEC, RPTEC, HAoSMC, MDA-MB-453, T47D, ZR-75-1, ZR-75-30, MDA-MB-361, Hs578T, NCI-H520, Hep3B, PLC/P 

Concentrations：~10 μM 

Incubation Time：96 hours 

Specifications

Synonyms

N-(4-(4-(4-methoxyphenoxy)-2, 6-dimethylphenyl)thiazol-2-yl)isonicotinamide

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

TAI-1 is a potent and specific Hec1 inhibitor, which disrupts Hec1-Nek2 protein interaction.

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%

Product Properties

• ALogP: 4.924
• HBD Count: 1
• Rotatable Bond: 6

Names and Identifiers

• Pubchem Sid: 504771187
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771187
• Canonical Smiles: CC1=CC(=CC(=C1C2=CSC(=N2)NC(=O)C3=CC=NC=C3)C)OC4=CC=C(C=C4)OC
• IUPAC Name: N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
• InChIKey: NBNNDUZYMXBCOX-UHFFFAOYSA-N
• INCHI: 1S/C24H21N3O3S/c1-15-12-20(30-19-6-4-18(29-3)5-7-19)13-16(2)22(15)21-14-31-24(26-21)27-23(28)17-8-10-25-11-9-17/h4-14H,1-3H3,(H,26,27,28)
• Isomeric SMILES: CC1=CC(=CC(=C1C2=CSC(=N2)NC(=O)C3=CC=NC=C3)C)OC4=CC=C(C=C4)OC
• PubChem CID: 53389629
• Molecular Weight: 431.51

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Pyridinecarboxamides m-Xylenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 2,4-disubstituted thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Phenoxy compound - Anisole - M-xylene - Xylene - Phenol ether - Methoxybenzene - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Pyridine - Heteroaromatic compound - Azole - Thiazole - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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)

K562 (73714 Activities)

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

MDA-MB-468 (9477 Activities)

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

HeLa (62764 Activities)

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 86 mg/mL (199.3 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 86
• DMSO(mM) Max Solubility: 199.3001321
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 431.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 431.13 Da
• Monoisotopic Mass: 431.13 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 568.000
• 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