SMI-16a - ≥98% , CAS No.587852-28-6

CAS: 587852-28-6 Cat. No.: S413485 Formula: C₁₃H₁₃NO₃S Molecular Weight: 263.31 PubChem CID: 25102785

GRADE & PURITY ≥98%

Synonyms

2,​4-​Thiazolidinedione,5-​[(4-​propoxyphenyl)​methylene]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

SMI-16a is a selectivePimkinase inhibitor with IC50 values of 150 nM and 20 nM for Pim1 and Pim2 respectively.

Targets

Pim2 ; Pim1 20 nM; 150 nM

Specifications

Synonyms

2,​4-​Thiazolidinedione,5-​[(4-​propoxyphenyl)​methylene]​-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

SMI-16a is a selective Pim kinase inhibitor with IC50 values of 150 nM and 20 nM for Pim1 and Pim2 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.

Purity

≥98%

Product Properties

• ALogP: 2.798
• HBD Count: 1
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 504769963
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769963
• Canonical Smiles: CCCOC1=CC=C(C=C1)C=C2C(=O)NC(=O)S2
• IUPAC Name: (5E)-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• InChIKey: GBWOSXZUTXXXQF-DHZHZOJOSA-N
• INCHI: 1S/C13H13NO3S/c1-2-7-17-10-5-3-9(4-6-10)8-11-12(15)14-13(16)18-11/h3-6,8H,2,7H2,1H3,(H,14,15,16)/b11-8+
• Isomeric SMILES: CCCOC1=CC=C(C=C1)/C=C/2\C(=O)NC(=O)S2
• PubChem CID: 25102785
• Molecular Weight: 263.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Thiazolidinediones Alkyl aryl ethers Dicarboximides Thiocarbamic acid derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Thiazolidinedione - Monocyclic benzene moiety - Dicarboximide - Thiazolidine - Thiocarbamic acid derivative - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 53 mg/mL (201.28 mM); Ethanol: 3 mg/mL (11.39 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 53
• DMSO(mM) Max Solubility: 201.28365804565
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 263.310 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 263.062 Da
• Monoisotopic Mass: 263.062 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 359.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 587852-28-6, the molecular formula is C13H13NO3S, and the molecular weight is 263.31 g/mol. InChIKey GBWOSXZUTXXXQF-DHZHZOJOSA-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.