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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1887067
CHEMBL1887067
Compound Name NALED
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H7Br2Cl2O4P

Additional synonyms for CHEMBL1887067 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
Standard InChI InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1- ...
Download InChI
Standard InChI Key BUYMVQAILCEWRR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1887067

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
380.8 377.7826 3.65 5 44.76 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.19 2.19 0 13 0.54

Structural Alerts

There are 14 structural alerts for CHEMBL1887067. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A1 - ACETYLCHOLINESTERASE (ACHE) INHIBITORS
A11B - ORGANOPHOSPHATES
A11B39 - NALED
ChemSpider ChemSpider:BUYMVQAILCEWRR-UHFFFAOYSA-N
PubChem SID: 144208839 SID: 144211162 SID: 26757095

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1887067



ACToR 300-76-5
Brenda 28325 22210
ChEBI 38729
eMolecules 1988074
EPA CompTox Dashboard DTXSID1024209
Human Metabolome Database HMDB0031806
IBM Patent System 91490CD097C97E3E123C28CA474C7ECD
KEGG Ligand C18749
Nikkaji J3.276J
NMRShiftDB 20207543
PubChem 4420
PubChem: Thomson Pharma 14902481
SureChEMBL SCHEMBL117764

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