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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2179752
CHEMBL2179752
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H39N3O2

Additional synonyms for CHEMBL2179752 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN(CCCC)c1ccc(cc1)C(NC(=O)Cc2ccccc2)NC(=O)Cc3ccccc3
Standard InChI InChI=1S/C31H39N3O2/c1-3-5-21-34(22-6-4-2)28-19-17-27(18-20- ...
Download InChI
Standard InChI Key QTZWTHJJQQMEJE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2179752

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
485.7 485.3042 5.81 14 61.44 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.8 7.27 7.27 3 36 0.28

Structural Alerts

There are 6 structural alerts for CHEMBL2179752. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QTZWTHJJQQMEJE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2179752



BindingDB 50399106
PubChem 71453779
PubChem: Thomson Pharma 163502092
ZINC ZINC000095577116

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