ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2177670
CHEMBL2177670
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H15IO5

Additional synonyms for CHEMBL2177670 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(C(CC(=O)c1ccc(I)cc1)c2ccccc2)C(=O)O
Standard InChI InChI=1S/C18H15IO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1 ...
Download InChI
Standard InChI Key RLEQHNWKPHJQER-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2177670

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
438.2 437.9964 3.43 7 91.67 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.94 - 2.31 -2.39 2 24 0.39

Structural Alerts

There are 8 structural alerts for CHEMBL2177670. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RLEQHNWKPHJQER-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2177670



BindingDB 50399647
IBM Patent System 78FD8AEE14CA7B7A96E17C2A38CD8584
PubChem 45381792
PubChem: Thomson Pharma 93373512
SureChEMBL SCHEMBL656820

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