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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL331627
CHEMBL331627
Compound Name GLIOTOXIN
ChEMBL Synonyms Gliotoxin
Max Phase 0
Trade Names
Molecular Formula C13H14N2O4S2

Additional synonyms for CHEMBL331627 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3
Standard InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(1 ...
Download InChI
Standard InChI Key FIVPIPIDMRVLAY-RBJBARPLSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL331627

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
326.4 326.0395 -0.15 1 131.68 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.9 - 3.05 3.05 0 21 0.64

Structural Alerts

There are 6 structural alerts for CHEMBL331627. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FIVPIPIDMRVLAY-RBJBARPLSA-N
PubChem SID: 26756855
Wikipedia Gliotoxin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL331627



ACToR 67-99-2
BindingDB 50134315
ChEBI 5385
eMolecules 29914203 36095281
FDA SRS 5L648PH06K
IBM Patent System D61E7D03C7E7DA1B48429502BBFA8D55
KEGG Ligand C10595
Metabolights MTBLC5385
MolPort MolPort-008-268-260
Nikkaji J9.768C
PubChem 6223
PubChem: Thomson Pharma 14850803 17434293
SureChEMBL SCHEMBL54420
ZINC ZINC000003875454

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