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TFAP - 10mM in DMSO, high purity , CAS No.1011244-68-0
a selective inhibitor of Cox-1
Basic Description
Synonyms
N-(5-Amino-2-pyridinyl)-4-trifluoromethylbenzamide
Specifications & Purity
10mM in DMSO
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.
Product Description
TFAP is a cell-permeable pyridinyl-benzamide compound that acts as a Cox-1 (IC|50|of 0.80 μM) selective inhibitor versus Cox-2 (IC|50|of 210 μM) by targeting the enzyme's active site and displays analgesic properties in mice and rats in vivo (30 mg/kg, p.o.) without long-term cytotoxic effects (300 mg/kg in mice, daily, p.o. for 14 days). Unlike Cox-2-inhibiting analgesics such as aspirin, TFAP is shown not to cause gastric damage in rats in vivo (300 mg/kg, p.o.).
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Trifluoromethylbenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Benzamides Benzoyl derivatives Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoyl - Aminopyridine - Imidolactam - Pyridine - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic 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
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.
Product Properties
pKa
pKₐ: 11.02 (Predicted), pKₐ: 3.72 (Predicted)
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-(5-aminopyridin-2-yl)-4-(trifluoromethyl)benzamide
INCHI
InChI=1S/C13H10F3N3O/c14-13(15,16)9-3-1-8(2-4-9)12(20)19-11-6-5-10(17)7-18-11/h1-7H,17H2,(H,18,19,20)
InChIKey
BTCFFMPDIBWZLF-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C(=O)NC2=NC=C(C=C2)N)C(F)(F)F
Isomeric SMILES
C1=CC(=CC=C1C(=O)NC2=NC=C(C=C2)N)C(F)(F)F
PubChem CID
24752865
Molecular Weight
281.23
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
281.230 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
2
Exact Mass
281.078 Da
Monoisotopic Mass
281.078 Da
Topological Polar Surface Area
68.000 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
340.000
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
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