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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL319232
CHEMBL319232
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H28Cl2N2O16

Additional synonyms for CHEMBL319232 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)Oc1cc(Cl)cc(C(=O)N(C)CCCN(CC(=O)O)C(=O)c2cc(Cl)cc(OC( ...
Download SMILES
Standard InChI InChI=1S/C28H28Cl2N2O16/c1-31(23(35)16-9-14(29)11-18(45-25(3 ...
Download InChI
Standard InChI Key WSNUXRAXDTWSPB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL319232

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
719.4 718.0816 4.26 12 220.04 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
15 1 2 18 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.59 - .71 -2.77 2 48 0.18

Structural Alerts

There are 5 structural alerts for CHEMBL319232. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WSNUXRAXDTWSPB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL319232



PubChem 11072595
PubChem: Thomson Pharma 16140942
SureChEMBL SCHEMBL6918277
ZINC ZINC000026833652

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