AZD7545   Click here for help

GtoPdb Ligand ID: 9362

Synonyms: AZD-7545
PDB Ligand
Compound class: Synthetic organic
Comment: AZD7545 is a non-ATP competitive inhibitor of pyruvate dehydrogenase kinase 2 (PDHK2), designed for its glucose-lowering (anti-diabetes) activity [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 112.16
Molecular weight 478.06
XLogP 2.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(c(c1)Cl)NC(=O)C(C(F)(F)F)(O)C)C
Isomeric SMILES CN(C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(c(c1)Cl)NC(=O)[C@](C(F)(F)F)(O)C)C
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]phenyl]sulfonyl-N,N-dimethylbenzamide
Synonyms Click here for help
AZD-7545
Database Links Click here for help
CAS Registry No. 252017-04-2 (source: PubChem)
GtoPdb PubChem SID 328083464
PubChem CID 16741245
RCSB PDB Ligand AZX
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SynPHARM 83947 (in complex with pyruvate dehydrogenase kinase 1)