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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1232048
CHEMBL1232048
Compound Name BISDIONIN B
ChEMBL Synonyms Bisdionin B
Max Phase 0
Trade Names
Molecular Formula C16H18N8O4

Additional synonyms for CHEMBL1232048 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(CCN2C(=O)N(C)c3ncn(C)c3C2=O)C(=O)c4c1ncn4C
Standard InChI InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11) ...
Download InChI
Standard InChI Key DHOOHIKQTUGDOW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1232048

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
386.4 386.1451 -0.38 3 116.88 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 12 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .75 -1.19 -1.19 2 28 0.71

Structural Alerts

There are no structural alerts for CHEMBL1232048

Compound Cross References

ChemSpider ChemSpider:DHOOHIKQTUGDOW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1232048



BindingDB 50388141
eMolecules 2465557
EPA CompTox Dashboard DTXSID30361555
Mcule MCULE-2506205677
MolPort MolPort-002-264-088
PDBe D1H
PubChem 1274111
PubChem: Thomson Pharma 17423561
ZINC ZINC000001090002

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