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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL80971
CHEMBL80971
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H36N4O5S2

Additional synonyms for CHEMBL80971 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1nc(SC)c(C(=O)OCC)n1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)N ...
Download SMILES
Standard InChI InChI=1S/C28H36N4O5S2/c1-5-8-13-24-30-26(38-4)25(27(33)37-7- ...
Download InChI
Standard InChI Key BVOOIJZUEZGYAJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL80971

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
572.8 572.2127 5.24 13 119.39 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 2 9 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
5.02 3.28 5.37 3.44 3 39 0.21

Structural Alerts

There are 3 structural alerts for CHEMBL80971. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BVOOIJZUEZGYAJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL80971



IBM Patent System B2CFDC03EDD917EF2EB8E20514349E6D
Nikkaji J686.814B
PubChem 10393298
PubChem: Thomson Pharma 15408948
SureChEMBL SCHEMBL8898987
ZINC ZINC000026472026

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