DIACEREIN

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Synonyms
Status
Molecule Category Free-form
ATC M01AX21
UNII 4HU6J11EL5
EPA CompTox DTXSID4045636

Structure

InChI Key TYNLGDBUJLVSMA-UHFFFAOYSA-N
Smiles CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChI
InChI=1S/C19H12O8/c1-8(20)26-13-5-3-4-11-15(13)18(23)16-12(17(11)22)6-10(19(24)25)7-14(16)27-9(2)21/h3-7H,1-2H3,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H12O8
Molecular Weight 368.3
AlogP 2.01
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 124.04
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 700-700 - - -
Enzyme Protease Serine protease Serine protease PA clan Serine protease S1A subfamily
- - - - 5
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 72.58-86.69
Unclassified protein
- - - - 62-86
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 72.58-86.69
Escherichia coli
- - - - 62-86
Homo sapiens
- 700-700 - - -
Mus musculus
- - - - 29.22-39.1
Rattus norvegicus
- - - - 56.87

Cross References

Resources Reference
ChEBI 94708
ChEMBL CHEMBL41286
DrugBank DB11994
DrugCentral 849
FDA SRS 4HU6J11EL5
Guide to Pharmacology 10800
PubChem 26248
SureChEMBL SCHEMBL25784
ZINC ZINC000003812842
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