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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL590
CHEMBL590
Compound Name MENADIONE
ChEMBL Synonyms Kayquinone | Menadione | SID104171275 | SID11532917 | Menaphthene | Menaphthone | SID11112142
Max Phase 4 (Approved)
Trade Names Hykinone | Kappaxin | Klotogen | Menadione | Vitamin K 3
Molecular Formula C11H8O2

Additional synonyms for CHEMBL590 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CC(=O)c2ccccc2C1=O
Standard InChI InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H ...
Download InChI
Standard InChI Key MJVAVZPDRWSRRC-UHFFFAOYSA-N

Molecule Features

CHEMBL590 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Clinical Trials for Compound

Number of clinical trials registered at clinicaltrials.gov

Alternate Forms of Compound in ChEMBL


CHEMBL590

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Ro5 Violations #Rotatable Bonds Ro3 Med Chem Friendly Molecular Species
172.2 172.0524 2.2 0 0 Yes Yes -


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms Num Alerts QED Weighted
- - 1.99 1.99 1 13 0 0.6

Compound Cross References

ATC B BLOOD AND BLOOD FORMING ORGANS
B02 ANTIHEMORRHAGICS
B02B VITAMIN K AND OTHER HEMOSTATICS
B02BA Vitamin K
B02BA02 menadione

ChemSpider ChemSpider:MJVAVZPDRWSRRC-UHFFFAOYSA-N
PubChem SID: 104171275 SID: 11112142 SID: 11532917 SID: 144203885 SID: 26748651 SID: 56422378 SID: 70547
Wikipedia Menadione

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL590



DrugBank DB00170
PDBe VK3
IUPHAR 2771
KEGG Ligand C05377
ChEBI 28869
ZINC ZINC00001677
eMolecules 513358
IBM Patent System E53194FCE1A5CC41D8AC5ADD025A7E94
Patent US5237103 EP0121974A1 WO1997040077A1 US4460674 EP0247513B1 US4425404 US4089873 EP0031573A1 EP0430164B1 US5093238 EP0093194A2 US5663029 EP0065513A1 US4771096 US4205989 US6027537 US5637741 WO1992001781A1 US4076537 US5670255 US4195998 US3948958 US5747162 US4562142 WO1982001821A1 WO1996023022A1 US4220528 US5074974 US5932752 US5770774 US4906411 US5721324 US4187205 WO1996023023A1 EP0121974B2 EP0247513A1 EP0704421B1 EP0870771A1 US5385648 US5329026 US4158822 EP0704421A1 US4835193 US5241022 US3941759
FDA SRS 723JX6CXY5
PharmGKB PA450358
Human Metabolome Database HMDB01892
Selleck Menadione
PubChem: Thomson Pharma 14772598
PubChem 4055
Mcule MCULE-2487773379

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/MJVAVZPDRWSRRC-UHFFFAOYSA-N spacer
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