ITE - ≥99% , CAS No.448906-42-1

CAS: 448906-42-1 Cat. No.: I303739 Molecular Weight: 286.31 EC Number: 630-600-3

GRADE & PURITY ≥99%

Synonyms

2-[1H-indol-3-yl(oxo)methyl]-4-thiazolecarboxylic acid methyl ester | methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate | NCGC00159529-01 | BDBM50506039 | EX-A1251 | 2-(1'H-Indole-3'-carbonyl)-thiazole-4-carboxylic acid | A22724 | Q27164789 | MFCD0641

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-[1H-indol-3-yl(oxo)methyl]-4-thiazolecarboxylic acid methyl ester | methyl 2-(1H-indole-3-carbonyl)thiazole-4-carboxylate | NCGC00159529-01 | BDBM50506039 | EX-A1251 | 2-(1'H-Indole-3'-carbonyl)-thiazole-4-carboxylic acid | A22724 | Q27164789 | MFCD0641

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Endogenous aryl hydrocarbon receptor (AhR) agonist (Ki = 3 nM). Enhances differentiation of cancer stem like cells detected by the decrease of sphere formation and proliferation from glioblastoma cells U87.ITE is an endogenous aryl hydrocarbon (Ah) recept

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Refer to SDS for further information. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488194953
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194953
• Canonical Smiles: COC(=O)C1=CSC(=N1)C(=O)C2=CNC3=CC=CC=C32
• IUPAC Name: methyl 2-(1H-indole-3-carbonyl)-1,3-thiazole-4-carboxylate
• InChIKey: KDDXOGDIPZSCTM-UHFFFAOYSA-N
• INCHI: 1S/C14H10N2O3S/c1-19-14(18)11-7-20-13(16-11)12(17)9-6-15-10-5-3-2-4-8(9)10/h2-7,15H,1H3
• Isomeric SMILES: COC(=O)C1=CSC(=N1)C(=O)C2=CNC3=CC=CC=C32
• Molecular Weight: 286.31
• Reaxy-Rn: 9406816
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9406816&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Indoles Thiazolecarboxylic acids and derivatives Aryl ketones 2,4-disubstituted thiazoles Substituted pyrroles Benzenoids Vinylogous amides Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Thiazolecarboxylic acid or derivatives - Aryl ketone - 2,4-disubstituted 1,3-thiazole - Substituted pyrrole - Benzenoid - Azole - Pyrrole - Heteroaromatic compound - Thiazole - Methyl ester - Vinylogous amide - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 286.310 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 286.041 Da
• Monoisotopic Mass: 286.041 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 404.000
• 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