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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2016872
CHEMBL2016872
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C37H41N5O6S

Additional synonyms for CHEMBL2016872 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(OCCCCOc4ccc(C[C@@H](NS(=O)( ...
Download SMILES
Standard InChI InChI=1S/C37H41N5O6S/c38-35(39)30-14-8-28(9-15-30)24-40-36(4 ...
Download InChI
Standard InChI Key HFYJVMKRIIAVFV-SZAHLOSFSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2016872

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
683.8 683.2778 3.6 8 172.7 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 5 1 11 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.59 11.6 3.74 1.72 4 49 0.14

Structural Alerts

There are 6 structural alerts for CHEMBL2016872. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HFYJVMKRIIAVFV-SZAHLOSFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2016872



BindingDB 50380625
PubChem 56640226
PubChem: Thomson Pharma 135667196
SureChEMBL SCHEMBL15308876
ZINC ZINC000084596938

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