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252017-04-2 | Benzamide, 4-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-oxopropyl]amino]phenyl]sulfonyl]-N,N-dimethyl-
CAS No: 252017-04-2 Catalog No: AG002QWA MDL No:MFCD25976792
Product Description
Catalog Number:
AG002QWA
Chemical Name:
Benzamide, 4-[[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-oxopropyl]amino]phenyl]sulfonyl]-N,N-dimethyl-
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 |
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