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]
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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
DrugBank ID: DB07403
TTD ID: D03GFC

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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.