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Teriflunomide - 10mM in DMSO, high purity , CAS No.108605-62-5(DMSO), Inhibitor of dihydroorotate dehydrogenase (quinone)
Inhibitor of DHODH; active metabolite of Leflunomide
Basic Description
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
Specifications & Purity
Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms
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.
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Inhibitor of dihydroorotate dehydrogenase (quinone)
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
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
Description
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.
Associated Targets(Human)
Names and Identifiers
IUPAC Name
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
INCHI
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-
InChIKey
UTNUDOFZCWSZMS-YFHOEESVSA-N
Smiles
CC(=C(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F)O
Isomeric SMILES
C/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O
PubChem CID
54684141
Molecular Weight
270.21
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Solvent:DMSO, Max Conc. mg/mL: 27.02, Max Conc. mM: 100
Molecular Weight
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
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