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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2030081
CHEMBL2030081
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H27NO4

Additional synonyms for CHEMBL2030081 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(OCC2Cc3ccccc3CN2C(=O)c4cccc5ccccc45)cc1OC
Standard InChI InChI=1S/C29H27NO4/c1-32-27-15-14-24(17-28(27)33-2)34-19-23- ...
Download InChI
Standard InChI Key DLNDDPAOCYGUPX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2030081

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
453.5 453.194 5.5 6 48 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 5 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.52 5.52 4 34 0.39

Structural Alerts

There are 1 structural alerts for CHEMBL2030081. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DLNDDPAOCYGUPX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2030081



BindingDB 50383682
PubChem 70687920
SureChEMBL SCHEMBL16889025

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