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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2181432
CHEMBL2181432
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H33N3O4

Additional synonyms for CHEMBL2181432 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2CCN(CCCCCc3ccc(O)c(\C=N\O)n3)C(c4ccccc4)c2cc1OC
Standard InChI InChI=1S/C28H33N3O4/c1-34-26-17-21-14-16-31(28(20-9-5-3-6-10 ...
Download InChI
Standard InChI Key OKSPDBSTEZCWNM-VUTHCHCSSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2181432

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
475.6 475.2471 4.97 10 87.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.5 7.37 4.39 3.97 3 35 0.19

Structural Alerts

There are 8 structural alerts for CHEMBL2181432. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OKSPDBSTEZCWNM-VUTHCHCSSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2181432



Nikkaji J2.950.750C
PubChem: Thomson Pharma 125298312

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