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

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

GRADE & PURITY 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.

Specifications

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