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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL294145
CHEMBL294145
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H27NO4

Additional synonyms for CHEMBL294145 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(C(=O)NC2(CCCCC2)C(=O)c3ccccc3OC)c1C
Standard InChI InChI=1S/C23H27NO4/c1-16-17(11-9-13-19(16)27-2)22(26)24-23(1 ...
Download InChI
Standard InChI Key HLWLRCRKQGQDSK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL294145

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
381.5 381.194 4.68 6 64.63 NEUTRAL


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
12.56 - 4.57 4.57 2 28 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL294145. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HLWLRCRKQGQDSK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL294145



BindingDB 50128312
EPA CompTox Dashboard DTXSID10439105
Nikkaji J2.007.281D
PubChem 10385185
PubChem: Thomson Pharma 15400582
SureChEMBL SCHEMBL12023759

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