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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2016870
CHEMBL2016870
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C45H47N7O6S

Additional synonyms for CHEMBL2016870 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3cccc(CNC(=O)Cc4cccc(CC(=O)NCc5c ...
Download SMILES
Standard InChI InChI=1S/C45H47N7O6S/c46-43(47)38-17-15-30(16-18-38)26-50-44 ...
Download InChI
Standard InChI Key MLVTZWQEWUGCSC-IOLBBIBUSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2016870

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
814 813.3309 3.08 8 212.44 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 7 2 13 8 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.51 11.6 1.72 -.3 5 59 0.09

Structural Alerts

There are 6 structural alerts for CHEMBL2016870. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MLVTZWQEWUGCSC-IOLBBIBUSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2016870



BindingDB 50380623
PubChem 56954834
PubChem: Thomson Pharma 135667069
SureChEMBL SCHEMBL15308912
ZINC ZINC000095550895

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