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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL80665
CHEMBL80665
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H24IN3O6

Additional synonyms for CHEMBL80665 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](NC(CCC(=O)Nc1ccc(I)cc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O
Standard InChI InChI=1S/C19H24IN3O6/c1-11(17(25)23-10-2-3-15(23)19(28)29)21 ...
Download InChI
Standard InChI Key AMUOMYNSVLFGSU-NGKXAEKTSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL80665

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
517.3 517.071 1.52 9 136.04 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 1 9 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.08 7.5 4.06 -.05 1 29 0.36

Structural Alerts

There are 6 structural alerts for CHEMBL80665. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AMUOMYNSVLFGSU-NGKXAEKTSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL80665



BindingDB 50406942
Nikkaji J1.409.355I
PubChem 44317124

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