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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1947060
CHEMBL1947060
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H28NO3+

Additional synonyms for CHEMBL1947060 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+]1(C[C@H](O)c2ccccc2)[C@@H]3CC[C@H]1C[C@H](C3)OC(=O)c4cc ...
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Standard InChI InChI=1S/C23H28NO3/c1-24(16-22(25)17-8-4-2-5-9-17)19-12-13-2 ...
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Standard InChI Key UOBMQJGLFUHOEX-JBYSATMRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1947060

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
366.5 366.2064 3.72 5 46.53 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.84 - -.34 -.34 2 27 0.65

Structural Alerts

There are 2 structural alerts for CHEMBL1947060. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UOBMQJGLFUHOEX-JBYSATMRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1947060



BindingDB 50419750
ZINC ZINC000101644911

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