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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1951187
CHEMBL1951187
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H33N3O9S

Additional synonyms for CHEMBL1951187 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(OC)c(cc1NC(=O)CCC(=O)O)S(=O)(=O)NCc2ccccc2N3CCC(CC(=O ...
Download SMILES
Standard InChI InChI=1S/C26H33N3O9S/c1-37-21-15-22(38-2)23(14-19(21)28-24(3 ...
Download InChI
Standard InChI Key BMIKOSBWXPCSLE-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1951187

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
563.6 563.1938 2.68 13 171.57 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 1 12 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.49 6.11 -.01 -4.43 2 39 0.28

Structural Alerts

There are 3 structural alerts for CHEMBL1951187. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BMIKOSBWXPCSLE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1951187



BindingDB 50365098
Brenda 10397
PubChem 57398473
PubChem: Thomson Pharma 140105797
ZINC ZINC000073280263

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