MD2-IN-1 - ≥99% , CAS No.111797-22-9

CAS: 111797-22-9 Cat. No.: M413525 Fórmula: C₂₀H₂₂O₆ Peso molecular: 358.39

GRADE & PURITY ≥99%

Synonyms

2-​Propen-​1-​one,1-​(3,​4-​dimethoxyphenyl)​-​3-​(3,​4,​5-​trimethoxyphenyl)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Information

MD2-IN-1 MD2-IN-1 is an inhibitor of Myeloid differentiation protein 2 (MD2) with a KD value of 189 μM.

Targets

MD2 189 μM(Kd)

Specifications

Sinónimos

2-​Propen-​1-​one,1-​(3,​4-​dimethoxyphenyl)​-​3-​(3,​4,​5-​trimethoxyphenyl)​-

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

MD2-IN-1 is an inhibitor of Myeloid differentiation protein 2 (MD2) with a KD value of 189\u2009μM.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

INHIBITOR

Pureza

≥99%

Propriedades do produto

ALogP

3.62

hba_count

6

Ligação rotativa

8

Nomes e identificadores

Pubchem Sid

504763954

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763954

Sorrisos canónicos

COC1=C(C=C(C=C1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)OC

IUPAC Name

(E)-1-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

InChIKey

ZKYRYELHPFTZTI-SOFGYWHQSA-N

INCHI

1S/C20H22O6/c1-22-16-9-7-14(12-17(16)23-2)15(21)8-6-13-10-18(24-3)20(26-5)19(11-13)25-4/h6-12H,1-5H3/b8-6+

SMILES isoméricas

COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC)OC

Peso molecular

358.39

Reaxy-Rn

18865744

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18865744&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retrochalcones
• Alternative Parents: Cinnamic acids and derivatives Dimethoxybenzenes Styrenes Phenoxy compounds Benzoyl derivatives Aryl ketones Anisoles Alkyl aryl ethers Enones Acryloyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retrochalcone - Cinnamic acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Styrene - Aryl ketone - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Enone - Alpha,beta-unsaturated ketone - Acryloyl-group - Ketone - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

Alvos associados (humanos)

K562 (73714 Activities)

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

MCF7 (126967 Activities)

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

NCI-H460 (60772 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility (25°C) In vitro DMSO: 72 mg/mL (200.89 mM); Ethanol: 2 mg/mL (5.58 mM); Water: Insoluble
• DMSO (mg/mL) Solubilidade máxima: 72
• DMSO (mM) Solubilidade máxima: 200.89846256871
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 358.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 358.142 Da
• Monoisotopic Mass: 358.142 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 451.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 111797-22-9, the molecular formula is C20H22O6, and the molecular weight is 358.39 g/mol. InChIKey ZKYRYELHPFTZTI-SOFGYWHQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.