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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+] ...
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Standard InChI InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9- ...
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Standard InChI Key DGBKNTVAKIFYNU-UHFFFAOYSA-N

Structural Alerts

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

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL461384



BindinDB 50244791
eMolecules 31240879
FDA SRS 07Z1P4981I
Guide to Pharmacology 5653
IBM Patent System A3058003C883150476762BEF43E586B7
IBM Patents US20090253153 US20100203577 EP1971862B1 EP2004157A2 EP2263091A1 EP1758565A2 US20100285495 US7816364 US20060217379 US20100286172 EP2146210A1 EP2116235A1 US7803754 US7838254 US20100298333 US20100286168 EP1599468A1 US20070072803 US20100137293 US20060154866 US20100286111 WO2010029089A2 EP1997484A2 EP2253311A2 US20070072804 US20100190750 EP1808168B1 EP1599468B1 US7833730 EP1758565B1 US20100203037 US20100285494 US7803753 US20100203556 EP1808168A1 EP1927594A1 EP2108960A1 US20100068700 US20090270422 US20100203038 WO2009126245A1 US20100291589 WO2006076231A2 US20100286153 US20100210666
MolPort MolPort-019-939-259
PubChem 24939268
PubChem: Thomson Pharma 53837672
SureChEMBL SCHEMBL114213

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