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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2442779
CHEMBL2442779
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H22N2O5

Additional synonyms for CHEMBL2442779 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc ...
Download SMILES
Standard InChI InChI=1S/C15H22N2O5/c1-8-13(19)15(21)14(20)11(16-8)7-12(18)1 ...
Download InChI
Standard InChI Key SBHQBODSTOEYJS-ZZVMUTNWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2442779

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
310.4 310.1529 -0.53 4 111.05 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.79 7.74 .64 .27 1 22 0.51

Structural Alerts

There are no structural alerts for CHEMBL2442779

Compound Cross References

ChemSpider ChemSpider:SBHQBODSTOEYJS-ZZVMUTNWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2442779



BindingDB 50442348
PubChem 72206068
ZINC ZINC000096286025

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