ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL161368
CHEMBL161368
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H28N2O5

Additional synonyms for CHEMBL161368 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)n1cc2C[C@H]3N(C)C[C@H](CO)C=C3c4cccc1c24.OC(=O)\C=C/C(= ...
Download SMILES
Standard InChI InChI=1S/C19H24N2O.C4H4O4/c1-12(2)21-10-14-8-18-16(7-13(11-2 ...
Download InChI
Standard InChI Key IIAPQWLHLDVEQN-UYFMFTGMSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL161368

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
296.4 296.1889 3.08 2 28.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.09 2.61 1.78 2 22 0.92

Structural Alerts

There are no structural alerts for CHEMBL161368

Compound Cross References

ChemSpider ChemSpider:IIAPQWLHLDVEQN-UYFMFTGMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL161368



PubChem 44373788

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