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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL313234
CHEMBL313234
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H36NO4+

Additional synonyms for CHEMBL313234 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2CC(C(O)C3CC[N+](Cc4ccccc4)(Cc5ccccc5)CC3)C(=O)c2cc1OC
Standard InChI InChI=1S/C31H36NO4/c1-35-28-18-25-17-27(31(34)26(25)19-29(28 ...
Download InChI
Standard InChI Key NDNZNGGMIRADBM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL313234

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
486.6 486.2639 5.05 8 55.76 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.75 - -.8 -.8 3 36 0.45

Structural Alerts

There are 5 structural alerts for CHEMBL313234. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NDNZNGGMIRADBM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL313234



BindingDB 50117586
Nikkaji J1.793.109A
PubChem 44320382

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