MENADIONE

Search structure
Trade Names:
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: B02BA02
UNII: 723JX6CXY5

Structure
InChI Key MJVAVZPDRWSRRC-UHFFFAOYSA-N
Smile CC1=CC(=O)c2ccccc2C1=O
InChI
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8O2
Molecular Weight 172.18
AlogP 2.01
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 34.14
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 13.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 18
Enzyme Oxidoreductase
- 370-1100 - 12100-16100 -
Enzyme Phosphatase Protein Phosphatase Serine/threonine/tyrosine protein phosphatase
- 2200-3900 - - 14-27
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C12 family
- 71000 - - -
Enzyme Transferase
- 1000 - - -
Other cytosolic protein
- 15000 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
- - - - 43
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 112
Unclassified protein
- 2500-9000 - - 93-94

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 58-27-5
ChEBI 28869
ChEMBL CHEMBL590
DrugBank DB00170
DrugCentral 1683
EPA CompTox DTXSID4021715
FDA SRS 723JX6CXY5
Human Metabolome Database HMDB0001892
Guide to Pharmacology 2771
KEGG C05377
PDB VK3
PharmGKB PA450358
PubChem 4055
SureChEMBL SCHEMBL25970
ZINC ZINC000000001677
CONTENTS