Teriflunomide - Moligand™, 10mM in DMSO , Inhibitor of dihydroorotate dehydrogenase (quinone), CAS No.108605-62-5, Inhibitor of dihydroorotate dehydrogenase (quinone)

CAS: 108605-62-5 Cat. No.: T580538 Formula: C₁₂H₉F₃N₂O₂ Peso molecolare: 270.21 Numero EC: 685-149-5 PubChem CID: 54684141

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

J-010046 | MFCD00910058 | HY-110159 | NCGC00263218-07 | A771726 | A-771726 | A77-1726 | A801897 | SW219377-1 | 2-Butenamide, 2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)- | 2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide | Aubagio | HMS388

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinonimi

J-010046 | MFCD00910058 | HY-110159 | NCGC00263218-07 | A771726 | A-771726 | A77-1726 | A801897 | SW219377-1 | 2-Butenamide, 2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)- | 2-cyano-3-hydroxy-N-(4-(trifluoromethyl)phenyl)but-2-enamide | Aubagio | HMS388

Specifiche e purezza

Moligand™, 10mM in DMSO

Meccanismi biochimici e fisiologici

Inhibitor of dihydroorotate dehydrogenase (Kd= 12 nM; Ki= 179 nM). Inhibits proliferation of mitogen- or cytokine-stimulated lymphoid cellsin vitroby inhibiting cell cycle progression from G1to S. Imunosuppressive agent. Active metabolite ofleflunomide.

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Tipo di azione

INHIBITOR

Meccanismo d'azione

Inhibitor of dihydroorotate dehydrogenase (quinone)

Nomi e identificatori

• Sorrisi canonici: CC(=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O
• IUPAC Name: (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
• InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
• INCHI: 1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
• Isomeri SMILES: C/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O
• PubChem CID: 54684141
• Numero UN: 3439
• Gruppo di imballaggio: III
• Peso molecolare: 270.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Anilides N-arylamides Vinylogous acids Secondary carboxylic acid amides Nitriles Enols Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Anilide - N-arylamide - Vinylogous acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Enol - Carbonitrile - Nitrile - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• External Descriptors: nitrile - enamide - aromatic amide - enol - (trifluoromethyl)benzenes

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

Obiettivi associati (umani)

DHFR Tclin Dihydrofolate reductase (1 Activities)

Discover Target: DHFR

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

DHODH Tclin Dihydroorotate dehydrogenase (quinone), mitochondrial (17 Activities)

Discover Target: DHODH

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

Proprietà chimiche e fisiche

• Solubilità: Solvent:DMSO, Max Conc. mg/mL: 27.02, Max Conc. mM: 100
• Peso molecolare: 270.210 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 270.062 Da
• Monoisotopic Mass: 270.062 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 426.000
• 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

Domande frequenti

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?80 °C. Ultra-low temperature storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships frozen with dry ice and cold packs. Unpack on arrival and transfer it to the storage condition stated above; handle dry ice with insulated gloves in a ventilated area.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 108605-62-5, the molecular formula is C12H9F3N2O2, and the molecular weight is 270.21 g/mol. InChIKey UTNUDOFZCWSZMS-YFHOEESVSA-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.