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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3115798
CHEMBL3115798
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H29NO3

Additional synonyms for CHEMBL3115798 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCc1cc2ccccc2n1C(=O)CCCC(=O)O
Standard InChI InChI=1S/C21H29NO3/c1-2-3-4-5-6-7-12-18-16-17-11-8-9-13-19(1 ...
Download InChI
Standard InChI Key QXXJWYGAEIDKHP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3115798

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
343.5 343.2147 5.44 11 59.3 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.6 - 5.89 3.13 2 25 0.55

Structural Alerts

There are 6 structural alerts for CHEMBL3115798. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QXXJWYGAEIDKHP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3115798



BindingDB 50446971
IBM Patent System 8539076EDEBF1AEA1A3DE40B50CA32AE
PubChem 49800560
PubChem: Thomson Pharma 103772338
SureChEMBL SCHEMBL286930
ZINC ZINC000103270891

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