T 3364366 - ≥98%(HPLC) , CAS No.1356354-09-0

CAS: 1356354-09-0 Cat. No.: T286634 Molecular Weight: 443.46 PubChem CID: 86685411

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[2-[[3,4-Dihydro-4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]thieno[3,4-d]pyrimidin-2-yl]thio]ethyl]acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description：

T-3364366 is a reversible, slow-binding, thienopyrimidinone delta-5 desaturase (D5D) inhibitor with IC50s of 1.9 nM and 2.1 nM in HepG2 and RLN-10 cells, respectively. T-3364366 exhibits potent D5D (IC500=19 nM) inhibitory activity and excellent selectivity away from delta-6 desaturase (D6D, IC50=6200 nM) and delta-9 desaturase (stearoyl-CoA desaturase, SCD,50 >10000 nM) in the enzymatic activity assay.

Specifications

Synonyms

N-[2-[[3, 4-Dihydro-4-oxo-3-[4-(2, 2, 2-trifluoroethoxy)phenyl]thieno[3, 4-d]pyrimidin-2-yl]thio]ethyl]acetamide

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and reversible fatty acid desaturase 1 (FADS1; Δ5desaturase) inhibitor (IC50values are 1.9 nM and 2.1 nM in human and rat hepatocyte cell lines, respectively). Exhibits >300 fold selectivity for FADS1 over FADS2 (Δ6desaturase). Inhibits arachidoni

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%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(=O)NCCSC1=NC2=CSC=C2C(=O)N1C3=CC=C(C=C3)OCC(F)(F)F
• IUPAC Name: N-[2-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]thieno[3,4-d]pyrimidin-2-yl]sulfanylethyl]acetamide
• InChIKey: BVRXQXNVDLUWMV-UHFFFAOYSA-N
• INCHI: 1S/C18H16F3N3O3S2/c1-11(25)22-6-7-29-17-23-15-9-28-8-14(15)16(26)24(17)12-2-4-13(5-3-12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)
• Isomeric SMILES: CC(=O)NCCSC1=NC2=CSC=C2C(=O)N1C3=CC=C(C=C3)OCC(F)(F)F
• PubChem CID: 86685411
• Molecular Weight: 443.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Phenoxy compounds Phenol ethers Pyrimidones Alkyl aryl ethers Alkylarylthioethers Thiophenes Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Sulfenyl compounds Azacyclic compounds Carbonyl compounds Organonitrogen compounds Organofluorides Alkyl fluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Phenoxy compound - Aryl thioether - Phenol ether - Alkyl aryl ether - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Thiophene - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Lactam - Thioether - Azacycle - Sulfenyl compound - Carboxylic acid derivative - Ether - Alkyl halide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

FADS1 Tchem Acyl-CoA (8-3)-desaturase (1 Activities)

Discover Target: FADS1

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

Associated Targets(non-human)

Scd1 Acyl-CoA desaturase 1 (506 Activities)

Discover Target: Scd1

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

Fads2 Fatty acid desaturase 2 (2 Activities)

Discover Target: Fads2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 44.35, Max Conc. mM: 100
• Molecular Weight: 443.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 443.059 Da
• Monoisotopic Mass: 443.059 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 640.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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