DIACEREIN

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: M01AX21
UNII: 4HU6J11EL5

Structure
InChI Key TYNLGDBUJLVSMA-UHFFFAOYSA-N
Smile 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
- - - - 73
Transporter Primary active transporter ATP-binding cassette ABCC subfamily
- 6400 - - -
Unclassified protein
- - - - 62-86

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteoarthritis 3 D010003 ClinicalTrials
Osteoarthritis, Hip 3 D015207 ClinicalTrials
Osteoarthritis, Knee 3 D020370 ClinicalTrials
Thrombocytopenia 2 D013921 ClinicalTrials
Epidermolysis Bullosa Simplex 2 D016110 ClinicalTrials
Arthritis, Rheumatoid 2 D001172 ClinicalTrials
Diabetes Mellitus, Type 2 2 D003924 ClinicalTrials
Gout 2 D006073 ClinicalTrials
Epidermolysis Bullosa Dystrophica 1 D016108 ClinicalTrials
Epidermolysis Bullosa, Junctional 1 D016109 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 13739-02-1
ChEBI 94708
ChEMBL CHEMBL41286
DrugBank DB11994
DrugCentral 849
EPA CompTox DTXSID4045636
FDA SRS 4HU6J11EL5
Guide to Pharmacology 10800
PubChem 26248
SureChEMBL SCHEMBL25784
ZINC ZINC000003812842
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