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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL555
CHEMBL555
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H13I2NO4

Additional synonyms for CHEMBL555 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O
Standard InChI InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14( ...
Download InChI
Standard InChI Key ZHSOTLOTTDYIIK-CYBMUJFWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL555

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
525.1 524.8934 3.35 5 92.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 1 5 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.15 8.32 2.96 .42 2 22 0.52

Structural Alerts

There are 5 structural alerts for CHEMBL555. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZHSOTLOTTDYIIK-CYBMUJFWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL555



eMolecules 6883386
FDA SRS W3H9E58YDR
IBM Patent System 6782A58DCE3CE6DE9EB9C236983FE316
Nikkaji J156.561C
PubChem 7155253 96858
SureChEMBL SCHEMBL1487713
ZINC ZINC000004258248

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