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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL435201
CHEMBL435201
Compound Name SAMPANGINE
ChEMBL Synonyms Sampangine
Max Phase 0
Trade Names
Molecular Formula C15H8N2O

Additional synonyms for CHEMBL435201 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1c2ccccc2c3nccc4ccnc1c34
Standard InChI InChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13) ...
Download InChI
Standard InChI Key BWQKHOMAOVUASZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL435201

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
232.2 232.0637 2.84 0 42.85 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.3 2.14 2.14 3 18 0.47

Structural Alerts

There are 1 structural alerts for CHEMBL435201. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BWQKHOMAOVUASZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL435201



ChEBI 67606
EPA CompTox Dashboard DTXSID3041118
FDA SRS F1EAG7D138
Human Metabolome Database HMDB0034291
Metabolights MTBLC67606
Nikkaji J547.104D
PubChem 387195
PubChem: Thomson Pharma 14798197
SureChEMBL SCHEMBL6230423
ZINC ZINC000001857526

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