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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL161046
CHEMBL161046
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H30N2O5

Additional synonyms for CHEMBL161046 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)n1cc2C[C@@H]3[C@H](C[C@@H](CO)CN3C)c4cccc1c24.OC(=O)\C= ...
Download SMILES
Standard InChI InChI=1S/C19H26N2O.C4H4O4/c1-12(2)21-10-14-8-18-16(7-13(11-2 ...
Download InChI
Standard InChI Key ZBIWYBLFDZSFOF-ZAJAPVNPSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL161046

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
298.4 298.2045 3.17 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
- 7.93 2.49 1.8 2 22 0.92

Structural Alerts

There are no structural alerts for CHEMBL161046

Compound Cross References

ChemSpider ChemSpider:ZBIWYBLFDZSFOF-ZAJAPVNPSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL161046



PubChem 44373816

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