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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL121915
CHEMBL121915
Compound Name
ChEMBL Synonyms (S)-5-Iodowillardiine
Max Phase 0
Trade Names
Molecular Formula C7H8IN3O4

Additional synonyms for CHEMBL121915 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](CN1C=C(I)C(=O)NC1=O)C(=O)O
Standard InChI InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1 ...
Download InChI
Standard InChI Key AXXYLTBQIQBTES-BYPYZUCNSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL121915

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
325.1 324.9559 -4.22 3 112.73 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 7 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.12 9.6 -.37 -2.97 0 15 0.46

Structural Alerts

There are 5 structural alerts for CHEMBL121915. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AXXYLTBQIQBTES-BYPYZUCNSA-N
PubChem SID: 11113440 SID: 50104371
Wikipedia 5-Iodowillardiine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL121915



BindingDB 50060627
DrugBank DB02818
eMolecules 36500523
EPA CompTox Dashboard DTXSID90332246
Guide to Pharmacology 4071
IBM Patent System 1946F55CE7B87B21D6B433CDA1454FBE
Nikkaji J669.187K
PDBe IWD
PubChem 447196
PubChem: Thomson Pharma 136973113
SureChEMBL SCHEMBL401659
ZINC ZINC000002047688

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