TUG-1375 - Moligand™,≥99% , CAS No.2247372-59-2

CAS: 2247372-59-2 Cat. No.: T649206 Molecular Weight: 442.92

GRADE & PURITY Moligand™, ≥99%

Synonyms

(2R,4R)-2-(2-Chlorophenyl)-3-(4-(3,5-dimethylisoxazol-4-yl)benzoyl)thiazolidine-4-carboxylic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

TUG-1375 is an agonist of free fatty acid receptor 2 ( FFA2/GPR43 ), with a pK i of 6.69. TUG-1375 is inactive on FFA3, FFA4, PPARα , PPARγ , PPARδ , LXRα or LXRβ

In Vitro

TUG-1375 exhibits pEC 50 of 7.11 in the cAMP FFA2 assay, also active on murine FFA2 orthologue (pEC 50 , 6.44 ± 0.13 in the cAMP assay).

Form:Solid

IC50& Target:pKi: 6.69 (FFA2)

Specifications

Synonyms

(2R, 4R)-2-(2-Chlorophenyl)-3-(4-(3, 5-dimethylisoxazol-4-yl)benzoyl)thiazolidine-4-carboxylic acid

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

TUG-1375 is an agonist of free fatty acid receptor 2 ( FFA2/GPR43 ), with a pK i of 6.69. TUG-1375 is inactive on FFA3, FFA4, PPARα , PPARγ , PPARδ , LXRα or LXRβ.

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™

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=NO1)C)C2=CC=C(C=C2)C(=O)N3C(CSC3C4=CC=CC=C4Cl)C(=O)O
• IUPAC Name: (2R,4R)-2-(2-chlorophenyl)-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoyl]-1,3-thiazolidine-4-carboxylic acid
• InChIKey: RZAMDGBOOPJHJQ-GHTZIAJQSA-N
• INCHI: 1S/C22H19ClN2O4S/c1-12-19(13(2)29-24-12)14-7-9-15(10-8-14)20(26)25-18(22(27)28)11-30-21(25)16-5-3-4-6-17(16)23/h3-10,18,21H,11H2,1-2H3,(H,27,28)/t18-,21+/m0/s1
• Isomeric SMILES: CC1=C(C(=NO1)C)C2=CC=C(C=C2)C(=O)N3[C@@H](CS[C@@H]3C4=CC=CC=C4Cl)C(=O)O
• Molecular Weight: 442.92

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids
                • Level9 N-acyl-L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: Cysteine and derivatives Benzamides Benzoyl derivatives Chlorobenzenes N-acyl amines Thiazolidines Tertiary carboxylic acid amides N,S-acetals Isoxazoles Heteroaromatic compounds Vinyl chlorides Sulfenyl compounds Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylthioethers Chloroalkenes Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-l-alpha-amino acid - Cysteine or derivatives - Benzoic acid or derivatives - Benzamide - Benzoyl - Halobenzene - Chlorobenzene - Benzenoid - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - N,s-acetal - Thiazolidine - Tertiary carboxylic acid amide - Isoxazole - Azole - Carboxamide group - Oxacycle - Azacycle - Chloroalkene - Haloalkene - Organoheterocyclic compound - Dialkylthioether - Sulfenyl compound - Vinyl halide - Vinyl chloride - Hemithioaminal - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon 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

Associated Targets(Human)

FFAR2 Tchem Free fatty acid receptor 2 (1 Activities)

Discover Target: FFAR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)

Discover Target: PPARA

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

NR1H3 Tchem LXR-alpha (2891 Activities)

Discover Target: NR1H3

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

NR1H2 Tchem LXR-beta (3841 Activities)

Discover Target: NR1H2

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

FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)

Discover Target: FFAR1

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

FFAR3 Tchem Free fatty acid receptor 3 (304 Activities)

Discover Target: FFAR3

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

FFAR2 Tchem Free fatty acid receptor 2 (545 Activities)

Discover Target: FFAR2

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (282.22 mM; Need ultrasonic)
• Molecular Weight: 442.900 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 442.075 Da
• Monoisotopic Mass: 442.075 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 645.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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