ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL501134
CHEMBL501134
Compound Name SAXITOXIN
ChEMBL Synonyms Saxitoxin
Max Phase 0
Trade Names
Molecular Formula C10H17N7O4

Additional synonyms for CHEMBL501134 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)[C@@]23NC(=N[C@@H]13)N
Standard InChI InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1 ...
Download InChI
Standard InChI Key RPQXVSUAYFXFJA-HGRQIUPRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL501134

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
299.3 299.1342 -2.45 3 184.8 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 6 1 11 9 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.32 10.68 .52 -1.75 0 21 0.31

Structural Alerts

There are 3 structural alerts for CHEMBL501134. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RPQXVSUAYFXFJA-HGRQIUPRSA-N
Wikipedia Saxitoxin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL501134



ACToR 35523-89-8 11017-04-2 73603-72-2
ChEBI 34970
EPA CompTox Dashboard DTXSID3074313
FDA SRS Q0638E899B
Guide to Pharmacology 2625
Human Metabolome Database HMDB0029368
IBM Patent System D8123B4BF24ABA6E09F22D4CD01FF223 F179592A616C377E38F797C723D32D88
KEGG Ligand C13757
Metabolights MTBLC34970
Nikkaji J365.643H
PubChem 37165 56947150
PubChem: Thomson Pharma 24750699
SureChEMBL SCHEMBL49687
ZINC ZINC000008552277

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