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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1413199
CHEMBL1413199
Compound Name DIPHENADIONE
ChEMBL Synonyms Diphenadione | Diphenylacetylindandione
Max Phase 0
Trade Names
Molecular Formula C23H16O3

Additional synonyms for CHEMBL1413199 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(C(c1ccccc1)c2ccccc2)C3C(=O)c4ccccc4C3=O
Standard InChI InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(2 ...
Download InChI
Standard InChI Key JYGLAHSAISAEAL-UHFFFAOYSA-N

Molecule Features

CHEMBL1413199 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 5 structural alerts for CHEMBL1413199. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1413199

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1413199. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.578

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL243 Human immunodeficiency virus type 1 protease Human immunodeficiency virus 1 0.747

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
340.4 340.1099 4.23 4 51.21 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.79 - 2.75 .26 3 26 0.67

Compound Cross References

ATC B - BLOOD AND BLOOD FORMING ORGANS
B01 - ANTITHROMBOTIC AGENTS
B01A - ANTITHROMBOTIC AGENTS
B01AA - Vitamin K antagonists
B01AA10 - diphenadione

ChemSpider ChemSpider:JYGLAHSAISAEAL-UHFFFAOYSA-N
PubChem SID: 144205446 SID: 170466609 SID: 26754631 SID: 29216237
Wikipedia Diphenadione

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1413199



ACToR 82-66-6
ChEBI 81896
eMolecules 636962
EPA CompTox Dashboard DTXSID4032378
FDA SRS 54CA01C6JX
IBM Patent System C2CE948B5BFFDCCEF35B1971D132BDFB
KEGG Ligand C18698
Mcule MCULE-7289749613
MolPort MolPort-001-789-295
Nikkaji J3.868G
PubChem 6719
PubChem: Thomson Pharma 15495867
SureChEMBL SCHEMBL43891

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