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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL244488
CHEMBL244488
Compound Name
ChEMBL Synonyms PD-0316684
Max Phase 0
Trade Names
Molecular Formula C15H12F3IN2O3

Additional synonyms for CHEMBL244488 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F
Standard InChI InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13 ...
Download InChI
Standard InChI Key GQAZGSHVSAGDOJ-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL244488

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
452.2 451.9845 3.11 6 70.59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.07 4.07 2 24 0.36

Structural Alerts

There are 11 structural alerts for CHEMBL244488. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GQAZGSHVSAGDOJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL244488



BindingDB 50222709
IBM Patent System EA6AC865F4D9AC6E752111915F992073
PubChem 9803891
PubChem: Thomson Pharma 14759971
SureChEMBL SCHEMBL4858053
ZINC ZINC000028712144

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