GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

Acetic acid,2-​[2-​methoxy-​4-​[(4-​oxo-​2-​thioxo-​5-​thiazolidinylidene)​methyl]​phenoxy]​-​,ethyl ester

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

IMR-1 IMR-1 is a novel class of Notch inhibitors targeting the transcriptional activation with IC50 of 26 μM.

Targets

Notch (Cell-free assay) 26 μM

Cell Research(from reference)

Cell lines：OE33 and 786-0 cells 

Concentrations：5, 10, 15, 25 μM 

Specifications

Synonyms

Acetic acid, 2-​[2-​methoxy-​4-​[(4-​oxo-​2-​thioxo-​5-​thiazolidinylidene)​methyl]​phenoxy]​-​, ethyl ester

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

IMR-1 is a novel class of Notch inhibitors targeting the transcriptional activation with IC50 of 26 μM.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of notch receptor 1

Names and Identifiers

• Canonical Smiles: CCOC(=O)COC1=C(C=C(C=C1)C=C2C(=O)NC(=S)S2)OC
• IUPAC Name: ethyl 2-[2-methoxy-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
• InChIKey: QHPJWPQRZMBKTG-KPKJPENVSA-N
• INCHI: 1S/C15H15NO5S2/c1-3-20-13(17)8-21-10-5-4-9(6-11(10)19-2)7-12-14(18)16-15(22)23-12/h4-7H,3,8H2,1-2H3,(H,16,18,22)/b12-7+
• Isomeric SMILES: CCOC(=O)COC1=C(C=C(C=C1)/C=C/2\C(=O)NC(=S)S2)OC
• Molecular Weight: 353.41
• Reaxy-Rn: 29764445
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29764445&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Thiazolidinethiones Cyclic dithiocarbamic acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxyacetate - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Thiazolidine - Dithiocarbamic acid ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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)

NOTCH1 Tchem Neurogenic locus notch homolog protein 1 (0 Activities)

Discover Target: NOTCH1

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

Chemical and Physical Properties

• Molecular Weight: 353.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 353.039 Da
• Monoisotopic Mass: 353.039 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 508.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1