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AZD7545

CAT: 0127-BUP07311-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07311-06Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
252017-04-2
Purity
=98%
Smiles
CN(C)C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1

Chemical Information

Azd7545

AZD7545 is a sulfone that is benzene substituted by [4-(dimethylcarbamoyl)phenyl]sulfonyl, chloro and [(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino groups at positions 1, 3 and 4, respectively. It is a potent and non-ATP-competitive inhibitor of pyruvate dehydrogenase kinase 2 (PDHK2) with IC50 of 6.4 nM and exhibits glucose-lowering activity. Also inhibits PDHK1 at higher levels (IC50 = 36.8 nM). It has a role as an EC 2.7.11.2 - [pyruvate dehydrogenase (acetyl-transferring)] kinase inhibitor and a hypoglycemic agent. It is a secondary carboxamide, a tertiary carboxamide, a member of benzamides, a tertiary alcohol, a sulfone, an organofluorine compound and a member of monochlorobenzenes.

CAS Number252017-04-2
PubChem CID16741245
IUPAC Name4-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]phenyl]sulfonyl-N,N-dimethylbenzamide
Molecular FormulaC19H18ClF3N2O5S
Molecular Weight478.9
XLogP2.7
Topological Polar Surface Area112
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity778
SMILES
C[C@@](C(=O)NC1=C(C=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N(C)C)Cl)(C(F)(F)F)O
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
InChIKey
DTDZLJHKVNTQGZ-GOSISDBHSA-N
Chemical Structure
2D Structure
2D structure of Azd7545
CAS: 252017-04-2
CID: 16741245
Formula: C19H18ClF3N2O5S
MW: 478.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.9
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass478.0577050
Monoisotopic Mass478.0577050
Topological Polar Surface Area112 Ų
Heavy Atom Count31
Formal Charge0
Complexity778
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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