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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391442
CHEMBL2391442
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H22IN3O4

Additional synonyms for CHEMBL2391442 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC2=CC(=NN(CC(=O)Nc3ccc(I)cc3)C2=O)C)cc(OC)c1
Standard InChI InChI=1S/C22H22IN3O4/c1-14-8-16(9-15-10-19(29-2)12-20(11-15) ...
Download InChI
Standard InChI Key COJKOCXBOKKCES-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391442

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
519.3 519.0655 3.4 7 82.45 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 7 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.84 - 2.57 2.57 3 30 0.48

Structural Alerts

There are 5 structural alerts for CHEMBL2391442. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:COJKOCXBOKKCES-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391442



BindingDB 50435901
PubChem 71699065
SureChEMBL SCHEMBL18015863
ZINC ZINC000096271784

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