General Information of the Compound
Compound ID
CP0135961
Compound Name
4-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]phenyl]sulfonyl-N,N-dimethylbenzamide
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Synonyms
2244AH
252017-04-2
2q8g
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
AKOS027326647
AOB6866
AZD 7545
AZD 7545;AZD-7545
AZD-7545
AZD-7547
AZD7545
BCP07524
C19H18ClF3N2O5S
CS-1740
DB07403
DTDZLJHKVNTQGZ-GOSISDBHSA-N
EX-A1208
GTPL9362
HY-16082
KS-00000RM2
MolPort-035-395-876
NCGC00250391-01
NCGC00250391-07
SCHEMBL6350247
ZINC1547088
s7517
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Structure
Formula
C19H18ClF3N2O5S
Molecular Weight
478.876
Canonical SMILES
CN(C)C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c1
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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
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InChIKey
DTDZLJHKVNTQGZ-GOSISDBHSA-N
Physicochemical Property
logP
3.1264
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
103.78
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 16741245
SID: 136329461
ChEMBL ID
CHEMBL1231132
DrugBank ID
DB07403
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01423, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000048 PC-3
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 41 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( AZD-7545 )
Drug Name AZD-7545
Company AstraZeneca plc
Indication
Diabetic complication
Terminated
Target(s)
Pyruvate dehydrogenase kinase 2 (PDHK2)
 Target Info 
Inhibitor