ML401 - Moligand™,≥99% , CAS No.1597489-14-9

CAS: 1597489-14-9 Cat. No.: M648811 分子式: C₂₀H₂₀BrClN₂O 分子量: 419.7 PubChem CID: 73169083

グレード＆純度 Moligand™, ≥99%

Synonyms

GPR183 | (E)-3-(4-Bromophenyl)-1-(4-(4-Chlorobenzyl)Piperazin-1-Yl)Prop-2-En-1-One

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

ML401, a potent chemical probe, selectively antagonizes EBI2 (also known as GPR183) with an IC50 of 1.03 nM. ML401 displays activity in a chemotaxis assay (IC50=6.24 nM). ML401 shows good stability and no toxicity.

仕様

同義語

GPR183 | (E)-3-(4-Bromophenyl)-1-(4-(4-Chlorobenzyl)Piperazin-1-Yl)Prop-2-En-1-One

仕様と純度

Moligand™,≥99%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST

純度

≥99%

名前と識別子

カノニカル・スマイル

C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)C=CC3=CC=C(C=C3)Br

IUPAC Name

(E)-3-(4-bromophenyl)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

InChIKey

NXTNVQJKGHAGAX-BJMVGYQFSA-N

INCHI

1S/C20H20BrClN2O/c21-18-6-1-16(2-7-18)5-10-20(25)24-13-11-23(12-14-24)15-17-3-8-19(22)9-4-17/h1-10H,11-15H2/b10-5+

異性体SMILES

C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)/C=C/C3=CC=C(C=C3)Br

PubChem CID

73169083

分子量

419.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Cinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Cinnamic acids and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids and derivatives
• Alternative Parents: Styrenes Phenylmethylamines Benzylamines Aralkylamines N-alkylpiperazines Chlorobenzenes Bromobenzenes Aryl bromides Aryl chlorides Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid or derivatives - Benzylamine - Phenylmethylamine - Styrene - Chlorobenzene - Halobenzene - Bromobenzene - N-alkylpiperazine - Aralkylamine - Aryl halide - Piperazine - Aryl chloride - Monocyclic benzene moiety - Aryl bromide - 1,4-diazinane - Benzenoid - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Amine - Organohalogen compound - Organobromide - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.
• 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

関連ターゲット（人間）

GPR183 Tchem G-protein coupled receptor 183 (2 Activities)

Discover Target: GPR183

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO : 10.42 mg/mL (24.82 mM; Need ultrasonic)
• 分子量: 419.700 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 418.045 Da
• Monoisotopic Mass: 418.045 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 449.000
• 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

よくある質問

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.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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 1597489-14-9, the molecular formula is C20H20BrClN2O, and the molecular weight is 419.7 g/mol. InChIKey NXTNVQJKGHAGAX-BJMVGYQFSA-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.