GSK2850163 - Moligand™,≥98% , CAS No.2121989-91-9

CAS: 2121989-91-9 Cat. No.: G650135 Peso molecular: 446.41 PubChem CID: 73291790

GRADE & PURITY Moligand™, ≥98%

Synonyms

(R)-2-(3,4-Dichlorobenzyl)-N-(4-methylbenzyl)-2,7-diazaspiro[4.5]decane-7-carboxamide | Gsk2850163

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

(R)-2-(3, 4-Dichlorobenzyl)-N-(4-methylbenzyl)-2, 7-diazaspiro[4.5]decane-7-carboxamide | Gsk2850163

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

GSK2850163 is a novel inhibitor of inositol-requiring enzyme-1 alpha ( IRE1α ) which can inhibit IRE1α kinase activity and RNase activity with IC 50 s of 20 and 200 nM, respectively.

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

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)CNC(=O)N2CCCC3(C2)CCN(C3)CC4=CC(=C(C=C4)Cl)Cl
• IUPAC Name: (5R)-2-[(3,4-dichlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide
• InChIKey: YFDASBFQKMHSSJ-XMMPIXPASA-N
• INCHI: 1S/C24H29Cl2N3O/c1-18-3-5-19(6-4-18)14-27-23(30)29-11-2-9-24(17-29)10-12-28(16-24)15-20-7-8-21(25)22(26)13-20/h3-8,13H,2,9-12,14-17H2,1H3,(H,27,30)/t24-/m1/s1
• Isómeros SMILES: CC1=CC=C(C=C1)CNC(=O)N2CCC[C@@]3(C2)CCN(C3)CC4=CC(=C(C=C4)Cl)Cl
• PubChem CID: 73291790
• Peso molecular: 446.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azaspirodecane derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azaspirodecane derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Azaspirodecane derivatives
• Alternative Parents: Piperidinecarboxamides Phenylmethylamines Dichlorobenzenes Benzylamines Toluenes Aralkylamines N-alkylpyrrolidines Aryl chlorides Ureas Trialkylamines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Azaspirodecane - 1-piperidinecarboxamide - Piperidinecarboxamide - Benzylamine - 1,2-dichlorobenzene - Phenylmethylamine - Chlorobenzene - Halobenzene - Aralkylamine - Toluene - Aryl halide - Piperidine - Aryl chloride - Benzenoid - N-alkylpyrrolidine - Monocyclic benzene moiety - Pyrrolidine - Tertiary amine - Urea - Tertiary aliphatic amine - Azacycle - Organic oxide - Amine - Carbonyl group - Organic oxygen compound - Organochloride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
• 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

Propiedades químicas y físicas

• Solubilidad: DMSO : 67.5 mg/mL (151.21 mM; Need ultrasonic) Ethanol : 50 mg/mL (112.00 mM; Need ultrasonic)
• Peso molecular: 446.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 445.169 Da
• Monoisotopic Mass: 445.169 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 583.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1