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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL340868
CHEMBL340868
Compound Name
ChEMBL Synonyms MRS-1097
Max Phase 0
Trade Names
Molecular Formula C30H29NO4

Additional synonyms for CHEMBL340868 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C1=C(Nc2cc(C)c(cc2C1\C=C\c3ccccc3)C(=O)OCC)c4ccccc4
Standard InChI InChI=1S/C30H29NO4/c1-4-34-29(32)24-19-25-23(17-16-21-12-8-6 ...
Download InChI
Standard InChI Key RCFQSGRWOQDLJK-WUKNDPDISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL340868

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
467.6 467.2097 6.37 7 64.63 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.93 6.93 3 35 0.41

Structural Alerts

There are 4 structural alerts for CHEMBL340868. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RCFQSGRWOQDLJK-WUKNDPDISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL340868



PubChem 44354206

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