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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3115795
CHEMBL3115795
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H23NO3

Additional synonyms for CHEMBL3115795 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCc1cc2ccccc2n1C(=O)CCCC(=O)O
Standard InChI InChI=1S/C18H23NO3/c1-2-3-4-9-15-13-14-8-5-6-10-16(14)19(15) ...
Download InChI
Standard InChI Key COZPJFKCGWTSNK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3115795

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
301.4 301.1678 4.6 8 59.3 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.6 - 4.36 1.6 2 22 0.73

Structural Alerts

There are 2 structural alerts for CHEMBL3115795. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:COZPJFKCGWTSNK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3115795



BindingDB 50446974
IBM Patent System 6D631017F72D7A6E6E495677688932E8
PubChem 49800284
PubChem: Thomson Pharma 103772054
SureChEMBL SCHEMBL286754
ZINC ZINC000103270886

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