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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL59044
CHEMBL59044
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H31NO3

Additional synonyms for CHEMBL59044 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(OC)cccc1C(=O)NC2(CCCCC2)C(=O)c3cc(C)cc(C)c3
Standard InChI InChI=1S/C25H31NO3/c1-5-20-21(10-9-11-22(20)29-4)24(28)26-25 ...
Download InChI
Standard InChI Key CNNCQHZKPJFYFD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL59044

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
393.5 393.2304 6.12 6 55.4 NEUTRAL


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
12.55 - 4.95 4.95 2 29 0.6

Structural Alerts

There are 1 structural alerts for CHEMBL59044. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CNNCQHZKPJFYFD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL59044



BindingDB 50128302
EPA CompTox Dashboard DTXSID50658217
PubChem 44298557
SureChEMBL SCHEMBL12023768

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