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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL173775
CHEMBL173775
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H19NO4

Additional synonyms for CHEMBL173775 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1c(C)[nH]c(C)c1C(=O)c2ccccc2Oc3ccccc3
Standard InChI InChI=1S/C21H19NO4/c1-13-18(19(14(2)22-13)21(24)25-3)20(23)1 ...
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Standard InChI Key ILLVETOTMZZQPT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL173775

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
349.4 349.1314 4.44 5 68.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.89 5.89 3 26 0.55

Structural Alerts

There are 2 structural alerts for CHEMBL173775. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ILLVETOTMZZQPT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL173775



IBM Patent System 94EE714BA99EEE34007CD04A73CCAFA1
Nikkaji J587.836E
PubChem 17806936
SureChEMBL SCHEMBL7297193

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