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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1898645
CHEMBL1898645
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H16O4

Additional synonyms for CHEMBL1898645 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CC(=O)Oc2c(C)c(OCC(=O)c3ccccc3)ccc12
Standard InChI InChI=1S/C19H16O4/c1-12-10-18(21)23-19-13(2)17(9-8-15(12)19) ...
Download InChI
Standard InChI Key HPQGJTSZLNCWQC-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1898645

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
308.3 308.1049 3.67 4 56.51 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.55 3.55 3 23 0.54

Structural Alerts

There are 5 structural alerts for CHEMBL1898645. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HPQGJTSZLNCWQC-UHFFFAOYSA-N
PubChem SID: 47198760

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1898645



eMolecules 2387811
Mcule MCULE-5155547361
MolPort MolPort-002-183-763
PubChem 879381
ZINC ZINC000000449389

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