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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1946189
CHEMBL1946189
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H36NO+

Additional synonyms for CHEMBL1946189 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+]1(CCc2ccccc2)[C@@H]3CC[C@H]1C[C@H](C3)OC4c5ccccc5CCc6cc ...
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Standard InChI InChI=1S/C31H36NO/c1-32(20-19-23-9-3-2-4-10-23)26-17-18-27(3 ...
Download InChI
Standard InChI Key PJSJQZZEIMTJHQ-UXXLAEJSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1946189

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
438.6 438.2791 6.27 5 9.23 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 1 2 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .86 .86 3 33 0.43

Structural Alerts

There are 1 structural alerts for CHEMBL1946189. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PJSJQZZEIMTJHQ-UXXLAEJSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1946189



BindingDB 50419740
ZINC ZINC000101644935

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