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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2019053
CHEMBL2019053
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H39Cl2N3O5

Additional synonyms for CHEMBL2019053 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.Oc1cc2OC(=CC(=O)c2cc1O)C(=O)NCCCCCCCCCCNc3c4CCCCc4nc5cc(C ...
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Standard InChI InChI=1S/C33H38ClN3O5.ClH/c34-21-13-14-23-26(17-21)37-25-12- ...
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Standard InChI Key PEDWBYWDSFGAHA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2019053

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
592.1 591.25 7.55 13 120.78 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 2 8 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.8 7.56 5.99 5.07 3 42 0.12

Structural Alerts

There are 14 structural alerts for CHEMBL2019053. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PEDWBYWDSFGAHA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2019053



PubChem 56955300
PubChem: Thomson Pharma 135667567

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