WAY-311581 - 10mM in DMSO , CAS No.332125-86-7

CAS: 332125-86-7 Cat. No.: W423408 Molecular Weight: 407.46 PubChem CID: 2877456

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

SIRT3 inhibitor

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 2.229
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 528767846
• Canonical Smiles: CCOC1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
• IUPAC Name: 3-(4-benzoylpiperazin-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
• InChIKey: GSXALWSCKXOAHS-UHFFFAOYSA-N
• INCHI: 1S/C23H25N3O4/c1-2-30-19-10-8-18(9-11-19)26-21(27)16-20(23(26)29)24-12-14-25(15-13-24)22(28)17-6-4-3-5-7-17/h3-11,20H,2,12-16H2,1H3
• Isomeric SMILES: CCOC1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
• PubChem CID: 2877456
• Molecular Weight: 407.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Alpha amino acids and derivatives Benzamides Benzoyl derivatives Phenol ethers Phenoxy compounds N-alkylpiperazines Alkyl aryl ethers N-substituted carboxylic acid imides Pyrrolidine-2-ones Dicarboximides Tertiary carboxylic acid amides Pyrroles Trialkylamines Lactams Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - N-alkylpiperazine - 1,4-diazinane - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Benzenoid - Piperazine - Pyrrolidone - 2-pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrole - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Lactam - Tertiary amine - Tertiary aliphatic amine - Azacycle - Carboxylic acid derivative - Ether - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 407.500 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 407.185 Da
• Monoisotopic Mass: 407.185 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 632.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1