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

CAS: 2121989-91-9 Cat. No.: G650135 Molecular Weight: 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

Synonyms

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

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC=C(C=C1)CNC(=O)N2CCC[C@@]3(C2)CCN(C3)CC4=CC(=C(C=C4)Cl)Cl
• PubChem CID: 73291790
• Molecular Weight: 446.41

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: DMSO : 67.5 mg/mL (151.21 mM; Need ultrasonic) Ethanol : 50 mg/mL (112.00 mM; Need ultrasonic)
• Molecular Weight: 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