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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL442649
CHEMBL442649
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H33N3O4

Additional synonyms for CHEMBL442649 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)O ...
Download SMILES
Standard InChI InChI=1S/C30H33N3O4/c1-3-36-30(35)33-24-10-11-25-22(14-24)15 ...
Download InChI
Standard InChI Key SYIOIXOZKKWDGW-DWGPYAJASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL442649

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
499.6 499.2471 5.36 5 101.31 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 7 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.49 3.7 4.72 4.72 2 37 0.56

Structural Alerts

There are 2 structural alerts for CHEMBL442649. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SYIOIXOZKKWDGW-DWGPYAJASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442649



PubChem 24879036
PubChem: Thomson Pharma 50134446
ZINC ZINC000044280502

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