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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL461384
CHEMBL461384
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H24FN7O5S

Additional synonyms for CHEMBL461384 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1noc(n1)C2CCN(CC2)c3ncnc(Nc4ccc(cc4F)S(=O)(=O)C)c3[N+] ...
Download SMILES
Standard InChI InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9- ...
Download InChI
Standard InChI Key DGBKNTVAKIFYNU-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL461384

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
505.5 505.1544 3.72 7 168.31 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 1 1 12 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.25 3.57 3.57 3 35 0.37

Structural Alerts

There are 4 structural alerts for CHEMBL461384. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DGBKNTVAKIFYNU-UHFFFAOYSA-N
Wikipedia AR-231,453

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL461384



BindingDB 50244791
eMolecules 31240879
EPA CompTox Dashboard DTXSID80223614
FDA SRS 07Z1P4981I
Guide to Pharmacology 5653
IBM Patent System A3058003C883150476762BEF43E586B7
MolPort MolPort-019-939-259
PubChem 24939268
PubChem: Thomson Pharma 53837672
SureChEMBL SCHEMBL114213
ZINC ZINC000040861018

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