ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1559627
CHEMBL1559627
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H30N2O4

Additional synonyms for CHEMBL1559627 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C3CCCC3
Standard InChI InChI=1S/C20H30N2O4/c1-3-25-18-14-17(22-9-11-24-12-10-22)19( ...
Download InChI
Standard InChI Key IKSSXJZYBWYWCL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1559627

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
362.5 362.2206 3.45 7 60.03 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.87 6.22 3.85 3.79 1 26 0.8

Structural Alerts

There are no structural alerts for CHEMBL1559627

Compound Cross References

ChemSpider ChemSpider:IKSSXJZYBWYWCL-UHFFFAOYSA-N
PubChem SID: 16953686

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1559627



eMolecules 3250952
Mcule MCULE-6586798089
MolPort MolPort-004-047-444
PubChem 2084230
ZINC ZINC000002622308

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