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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL313231
CHEMBL313231
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H28NO3+

Additional synonyms for CHEMBL313231 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+]1(Cc2ccccc2)CCC(CCC(=O)c3ccc4OCOc4c3)CC1
Standard InChI InChI=1S/C23H28NO3/c1-24(16-19-5-3-2-4-6-19)13-11-18(12-14-2 ...
Download InChI
Standard InChI Key MGRJGBMUVSCADJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL313231

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 4.44 6 35.53 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -.4 -.4 2 27 0.56

Structural Alerts

There are 5 structural alerts for CHEMBL313231. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MGRJGBMUVSCADJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL313231



BindingDB 50117591
Nikkaji J1.793.113J
PubChem 44320543
ZINC ZINC000013817969

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