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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL104593
CHEMBL104593
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H24N4O2

Additional synonyms for CHEMBL104593 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1N2CCN(CCNC(=O)c3ccncc3)CC2
Standard InChI InChI=1S/C19H24N4O2/c1-25-18-5-3-2-4-17(18)23-14-12-22(13-15 ...
Download InChI
Standard InChI Key IQYRBWJVVBVMOS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL104593

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
340.4 340.1899 1.64 6 57.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.35 6.66 1.6 1.42 2 25 0.87

Structural Alerts

There are no structural alerts for CHEMBL104593

Compound Cross References

ChemSpider ChemSpider:IQYRBWJVVBVMOS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL104593



BindingDB 50056031
PubChem 10640907
PubChem: Thomson Pharma 15672314
ZINC ZINC000013760892

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