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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1744039
CHEMBL1744039
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H28N2O

Additional synonyms for CHEMBL1744039 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN(CC(C)C)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
Standard InChI InChI=1S/C20H28N2O/c1-4-9-22(12-14(2)3)17-7-5-15-6-8-19-20(1 ...
Download InChI
Standard InChI Key WQCPRDLCQLSJEB-QGZVFWFLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1744039

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
312.5 312.2202 4.21 6 36.1 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.24 3.44 1.52 2 23 0.81

Structural Alerts

There are 7 structural alerts for CHEMBL1744039. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WQCPRDLCQLSJEB-QGZVFWFLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1744039



BindingDB 50369017
PubChem 10358173
PubChem: Thomson Pharma 15371086
ZINC ZINC000013741755

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