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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL78169
CHEMBL78169
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H35N5O6S2

Additional synonyms for CHEMBL78169 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1nc(SC)c(C(=O)NCC(=O)O)n1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC ...
Download SMILES
Standard InChI InChI=1S/C28H35N5O6S2/c1-4-6-11-23-31-27(40-3)25(26(36)30-17 ...
Download InChI
Standard InChI Key BRQQBJCKXRWMLJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL78169

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
601.8 601.2029 3.88 14 159.49 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 1 11 4 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.15 3.58 3.55 -1.15 3 41 0.2

Structural Alerts

There are 2 structural alerts for CHEMBL78169. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BRQQBJCKXRWMLJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL78169



PubChem 9986049
PubChem: Thomson Pharma 14964061
ZINC ZINC000026400321

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