Compound Report Card

ChEMBL

ChEMBL Statistics Loading Statistics... ChEMBL Blog Check out our New Interface (Beta) . Learn More . EBI Databases Small Molecules ChEMBL Database CHEMBL501259

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL501259
CHEMBL501259 Compound Name ERITORAN ChEMBL Synonyms E5564 | B1287 | Eritoran | ERITORAN TETRASODIUM Max Phase 3 Trade Names Molecular Formula C66H126N2O19P2
Additional synonyms for CHEMBL501259 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile Canonical SMILES CCCCCCCCCCCC(=O)CC(=O)N[[email protected]]1[[email protected]@H](OP(=O)(O)O)O[[email protected]](CO[[email protected]@ ...
Download SMILES Standard InChI InChI=1S/C66H126N2O19P2/c1-7-11-15-19-22-25-26-27-28-29-30-3 ...
Download InChI Standard InChI Key BPSMYQFMCXXNPC-MFCPCZTFSA-N

Sources

  • Clinical Candidates
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL501259
CHEMBL3301672

Molecule Features

Mechanism of Action

Mechanism of Action ChEMBL Target References Toll-like receptor 4/MD-2 antagonist Toll-like receptor 4/MD-2 PubMed PubMed

Indications

MESH HeadingMESH IDEFO IDEFO TermMax phase for indicationReferencesSepsis D018805 HP:0100806 sepsis 3 ClinicalTrials
Leukemia D007938 EFO:0000565 leukemia 1 ClinicalTrials

Clinical Data

ClinicalTrials.gov ERITORAN The Cochrane Collaboration ERITORAN

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species 1313.7 1312.843 - - - -

HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski) - - - - - -

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

Structural Alerts

There are no structural alerts for CHEMBL501259

Compound Cross References

ChemSpider ChemSpider:BPSMYQFMCXXNPC-MFCPCZTFSA-N Wikipedia Eritoran

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL501259

ACToR 185955-34-4 BindingDB 50274760 ChEBI 68609 DrugBank DB04933 FDA SRS 551541VI0Y Guide to Pharmacology 4919 Nikkaji J2.041.121J PDBe E55 PubChem 6912404 PubChem: Thomson Pharma 14890603 14768416 SureChEMBL SCHEMBL10042156
UniChem REST Service Call:
[www.ebi.ac.uk]

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