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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2016873
CHEMBL2016873
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H35N11O4S

Additional synonyms for CHEMBL2016873 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cn(Cc4cccc(Cn5cc(C[C@@H](NS(=O) ...
Download SMILES
Standard InChI InChI=1S/C33H35N11O4S/c34-31(35)26-11-9-22(10-12-26)16-36-32 ...
Download InChI
Standard InChI Key BKSCOHJNKDJECO-XZWHSSHBSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2016873

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
681.8 681.2594 0.64 8 215.66 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 5 2 15 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.02 11.59 1.33 -.73 5 49 0.11

Structural Alerts

There are 6 structural alerts for CHEMBL2016873. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BKSCOHJNKDJECO-XZWHSSHBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2016873



BindingDB 50380617
Guide to Pharmacology 6537
PubChem 56599309
PubChem: Thomson Pharma 135667197
SureChEMBL SCHEMBL15308834
ZINC ZINC000084596939

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