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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3115787
CHEMBL3115787
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H29NO4

Additional synonyms for CHEMBL3115787 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCc1cc2ccc(OC)cc2n1C(=O)CC(C)CC(=O)O
Standard InChI InChI=1S/C21H29NO4/c1-4-5-6-7-8-17-13-16-9-10-18(26-3)14-19( ...
Download InChI
Standard InChI Key RELBRSKOGVTUQH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3115787

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
359.5 359.2097 4.91 10 68.53 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.61 - 5.21 2.47 2 26 0.61

Structural Alerts

There are 3 structural alerts for CHEMBL3115787. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RELBRSKOGVTUQH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3115787



BindingDB 50446960
PubChem 76332419

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