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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1908863
CHEMBL1908863
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H22INO3

Additional synonyms for CHEMBL1908863 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1CNCCc2cc(OC)c(I)cc2OC
Standard InChI InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-1 ...
Download InChI
Standard InChI Key ZFUOLNAKPBFDIJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1908863

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
427.3 427.0644 3.65 8 39.72 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.91 4.3 2.79 2 23 0.52

Structural Alerts

There are 5 structural alerts for CHEMBL1908863. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZFUOLNAKPBFDIJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1908863



BindingDB 50271706
EPA CompTox Dashboard DTXSID20238808
FDA SRS 547KGL06IP
Nikkaji J3.238.201K
PubChem 10251906
PubChem: Thomson Pharma 15255224
SureChEMBL SCHEMBL17287299
ZINC ZINC000038428237

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