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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2016874
CHEMBL2016874
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C32H34N12O4S

Additional synonyms for CHEMBL2016874 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/C32H34N12O4S/c33-30(34)23-11-9-21(10-12-23)15-35-31 ...
Download InChI
Standard InChI Key PODBMIDYMFKRKE-URLMMPGGSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2016874

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
682.8 682.2547 0.03 8 228.55 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 5 2 16 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8 11.59 .4 -1.67 5 49 0.11

Structural Alerts

There are 6 structural alerts for CHEMBL2016874. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PODBMIDYMFKRKE-URLMMPGGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2016874



BindingDB 50380626
PubChem 56954952
PubChem: Thomson Pharma 135667198
SureChEMBL SCHEMBL10054650
ZINC ZINC000084596940

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