Details of the Drug

General Information of Drug (ID: DMU6L4I)

Drug Name
AZD-7545
Synonyms
AZD7545; 252017-04-2; 4-[(3-Chloro-4-{[(2r)-3,3,3-Trifluoro-2-Hydroxy-2-Methylpropanoyl]amino}phenyl)sulfonyl]-N,N-Dimethylbenzamide; 4-{3-chloro-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamido]benzenesulfonyl}-N,N-dimethylbenzamide; DTDZLJHKVNTQGZ-GOSISDBHSA-N; AZD-7545; AZD 7545; 2q8g; C19H18ClF3N2O5S; GTPL9362; SCHEMBL6350247; AOB6866; MolPort-035-395-876; ZINC1547088; EX-A1208; AZD-7547; BCP07524; KS-00000RM2; s7517; 2244AH; AZD 7545;AZD-7545; AKOS027326647; DB07403; CS-1740; NCGC00250391-07; NCGC00250391-01; HY-16082
Indication
Disease Entry ICD 11 Status REF
Diabetic complication 5A2Y Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 478.9
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H18ClF3N2O5S
IUPAC Name
4-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]phenyl]sulfonyl-N,N-dimethylbenzamide
Canonical 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
Cross-matching ID
PubChem CID
16741245
ChEBI ID
CHEMBL1231132
DrugBank ID
DB07403
TTD ID
D03GFC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Pyruvate dehydrogenase kinase 2 (PDHK2) TTJGCKM PDK2_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
kinase isozyme 3, mitochondrial (PDK3) OTCPSTID PDK3_HUMAN Gene/Protein Processing [3]
kinase isozyme 4, mitochondrial (PDK4) OTCMHMBZ PDK4_HUMAN Gene/Protein Processing [3]
Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (PDHA1) OTGEU8IK ODPA_HUMAN Post-Translational Modifications [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800016834)
2 Recognition of the inner lipoyl-bearing domain of dihydrolipoyl transacetylase and of the blood glucose-lowering compound AZD7545 by pyruvate dehyd... Biochemistry. 2007 Jul 24;46(29):8592-602.
3 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. 2014 Dec 30;5(24):12862-76. doi: 10.18632/oncotarget.2656.