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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL231047
CHEMBL231047
Compound Name TOXIFERINE
ChEMBL Synonyms Toxiferine
Max Phase 0
Trade Names
Molecular Formula C40H46Cl2N4O2

Additional synonyms for CHEMBL231047 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Cl-].[Cl-].C[N+]12CC[C@@]34[C@@H]1C[C@@H](\C(=C/CO)\C2)\C\5 ...
Download SMILES
Standard InChI InChI=1S/C40H46N4O2.2ClH/c1-43-15-13-39-31-7-3-5-9-33(31)41- ...
Download InChI
Standard InChI Key UAMHUVZCGJSLHZ-ICRMOYGQSA-L

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL231047

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
614.8 614.3621 0.25 2 46.94 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 1 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.48 - -1.14 -1.14 2 46 0.38

Structural Alerts

There are 3 structural alerts for CHEMBL231047. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UAMHUVZCGJSLHZ-ICRMOYGQSA-L
Wikipedia Toxiferine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL231047



PubChem 44427885

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/UAMHUVZCGJSLHZ-ICRMOYGQSA-L spacer
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