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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2177659
CHEMBL2177659
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H17IO5

Additional synonyms for CHEMBL2177659 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(C(CC(=O)c1ccc(I)cc1)c2ccc3ccccc3c2)C(=O)O
Standard InChI InChI=1S/C22H17IO5/c23-17-9-7-14(8-10-17)19(24)12-18(20(21(2 ...
Download InChI
Standard InChI Key XUXYLJKUDQCOMY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2177659

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
488.3 488.0121 4.59 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
3.04 - 3.5 -1.19 3 28 0.29

Structural Alerts

There are 8 structural alerts for CHEMBL2177659. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XUXYLJKUDQCOMY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2177659



BindingDB 50399649
IBM Patent System 50D3FE87F062E59A183275551BC01F69
PubChem 66759095
PubChem: Thomson Pharma 163504183
SureChEMBL SCHEMBL656352

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