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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL76948
CHEMBL76948
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H38N4O6S2

Additional synonyms for CHEMBL76948 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1nc(SCCCCO)c(C(=O)O)n1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O ...
Download SMILES
Standard InChI InChI=1S/C29H38N4O6S2/c1-3-5-12-25-31-27(40-19-9-8-18-34)26( ...
Download InChI
Standard InChI Key XQBUHTSATCLSSG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL76948

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
602.8 602.2233 4.9 16 150.62 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 1 10 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.85 5.97 4.68 .57 3 41 0.13

Structural Alerts

There are 4 structural alerts for CHEMBL76948. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XQBUHTSATCLSSG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL76948



PubChem 10031529
PubChem: Thomson Pharma 15013141
ZINC ZINC000026403873

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