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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL195416
CHEMBL195416
Compound Name ISOAUROSTATIN
ChEMBL Synonyms Isoaurostatin
Max Phase 0
Trade Names
Molecular Formula C15H10O4

Additional synonyms for CHEMBL195416 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1ccc(\C=C/2\C(=O)Oc3cc(O)ccc23)cc1
Standard InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-13-12-6-5-11(17)8-14 ...
Download InChI
Standard InChI Key DJGNNZVFOBIPMK-NTUHNPAUSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL195416

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
254.2 254.0579 2.56 1 66.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.85 - 3.07 3.05 2 19 0.47

Structural Alerts

There are 7 structural alerts for CHEMBL195416. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DJGNNZVFOBIPMK-NTUHNPAUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL195416



BindingDB 50164888
Nikkaji J2.155.429D
NMRShiftDB 20221565
PubChem 9837937
PubChem: Thomson Pharma 14798755
SureChEMBL SCHEMBL15426107
ZINC ZINC000028522604

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