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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL114349
CHEMBL114349
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H20N2O5

Additional synonyms for CHEMBL114349 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)c1cc(ccc1O)C(O)CNCC2COc3ccccc3O2
Standard InChI InChI=1S/C18H20N2O5/c19-18(23)13-7-11(5-6-14(13)21)15(22)9-2 ...
Download InChI
Standard InChI Key OPRZKULXAYAKPF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL114349

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
344.4 344.1372 0.95 6 114.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.41 7.48 2.2 1.75 2 25 0.62

Structural Alerts

There are no structural alerts for CHEMBL114349

Compound Cross References

ChemSpider ChemSpider:OPRZKULXAYAKPF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL114349



IBM Patent System 8A7B957A461277AB8BBC46F76C558F6B
PubChem 20336662
SureChEMBL SCHEMBL11475977

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