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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2391444
CHEMBL2391444
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H14IN3O2

Additional synonyms for CHEMBL2391444 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=NN(CC(=O)Nc2ccc(I)cc2)C(=O)CC1
Standard InChI InChI=1S/C13H14IN3O2/c1-9-2-7-13(19)17(16-9)8-12(18)15-11-5- ...
Download InChI
Standard InChI Key LFQQXAZIDQFKMO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2391444

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
371.2 371.0131 2.23 3 61.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.97 1.9 1.96 1.96 1 19 0.83

Structural Alerts

There are 4 structural alerts for CHEMBL2391444. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LFQQXAZIDQFKMO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2391444



BindingDB 50435899
PubChem 71699140
SureChEMBL SCHEMBL18015911
ZINC ZINC000096271782

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