Home Sulfos 4-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-oxopropyl]amino]phenyl]sulfonyl]-N,N-dimethyl-benzamide

4-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-oxopropyl]amino]phenyl]sulfonyl]-N,N-dimethyl-benzamide

CAS No.:
252017-04-2
Catalog Number:
AG002QWA
Molecular Formula:
C19H18ClF3N2O5S
Molecular Weight:
478.8698
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
98+%
In Stock USA
United States
$143
- +
5mg
98+%
In Stock USA
United States
$325
- +
10mg
98+%
In Stock USA
United States
$533
- +
25mg
98+%
In Stock USA
United States
$1083
- +
50mg
98+%
In Stock USA
United States
$1555
- +
100mg
98+%
In Stock USA
United States
$3007
- +
Product Description
Catalog Number:
AG002QWA
Chemical Name:
4-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-oxopropyl]amino]phenyl]sulfonyl]-N,N-dimethyl-benzamide
CAS Number:
252017-04-2
Molecular Formula:
C19H18ClF3N2O5S
Molecular Weight:
478.8698
MDL Number:
MFCD25976792
IUPAC Name:
4-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]phenyl]sulfonyl-N,N-dimethylbenzamide
InChI:
InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1
InChI Key:
DTDZLJHKVNTQGZ-GOSISDBHSA-N
SMILES:
CN(C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(c(c1)Cl)NC(=O)[C@](C(F)(F)F)(O)C)C
Properties
Complexity:
778  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
478.058g/mol
Formal Charge:
0
Heavy Atom Count:
31  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
478.867g/mol
Monoisotopic Mass:
478.058g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  
Literature
Title Journal
VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context-dependent cytostasis in cancer cells. Oncotarget 20141201
Identification of potent Yes1 kinase inhibitors using a library screening approach. Bioorganic & medicinal chemistry letters 20130801
Specific ion influences on self-association of pyruvate dehydrogenase kinase isoform 2 (PDHK2), binding of PDHK2 to the L2 lipoyl domain, and effects of the lipoyl group-binding site inhibitor, Nov3r. Biochemistry 20080226
Distinct structural mechanisms for inhibition of pyruvate dehydrogenase kinase isoforms by AZD7545, dichloroacetate, and radicicol. Structure (London, England : 1993) 20070801
Recognition of the inner lipoyl-bearing domain of dihydrolipoyl transacetylase and of the blood glucose-lowering compound AZD7545 by pyruvate dehydrogenase kinase 2. Biochemistry 20070724
AZD7545, a novel inhibitor of pyruvate dehydrogenase kinase 2 (PDHK2), activates pyruvate dehydrogenase in vivo and improves blood glucose control in obese (fa/fa) Zucker rats. Biochemical Society transactions 20031201
AZD7545 is a selective inhibitor of pyruvate dehydrogenase kinase 2. Biochemical Society transactions 20031201
Properties