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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1969799
CHEMBL1969799
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H13BrINO3

Additional synonyms for CHEMBL1969799 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)C(Cc1ccc(Br)cc1)NC(=O)c2ccc(I)cc2
Standard InChI InChI=1S/C16H13BrINO3/c17-12-5-1-10(2-6-12)9-14(16(21)22)19- ...
Download InChI
Standard InChI Key BCGKXGQZPPCQNA-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1969799

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
474.1 472.9124 3.48 5 66.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.38 - 3.75 .17 2 22 0.65

Structural Alerts

There are 5 structural alerts for CHEMBL1969799. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BCGKXGQZPPCQNA-UHFFFAOYSA-N
PubChem SID: 463945

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1969799



PubChem 336954

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