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

CAS: 1597489-14-9 Cat. No.: M648811 Fórmula: C₂₀H₂₀BrClN₂O Peso molecular: 419.7 PubChem CID: 73169083

CALIDAD & PUREZA 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

Descripción general

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.

Especificaciones

Sinónimos

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

Especificaciones y pureza

Moligand™,≥99%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Pureza

≥99%

Nombres e identificadores

Sonrisas canónicas

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+

Isómeros SMILES

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

PubChem CID

73169083

Peso molecular

419.7

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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)

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 10.42 mg/mL (24.82 mM; Need ultrasonic)
• Peso molecular: 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

Preguntas frecuentes

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.