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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1683451
CHEMBL1683451
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H31BrF2N4O4S

Additional synonyms for CHEMBL1683451 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2ccc(F)cc2Br)CC1)N(O)C= ...
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Standard InChI InChI=1S/C24H31BrF2N4O4S/c1-17(23-28-13-21(27)14-29-23)12-24 ...
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Standard InChI Key AFXZHRNVMMQHOL-XDHUDOTRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1683451

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
589.5 588.1217 4.29 11 103.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 8 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.36 .66 4.66 4.61 2 36 0.24

Structural Alerts

There are 13 structural alerts for CHEMBL1683451. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AFXZHRNVMMQHOL-XDHUDOTRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1683451



BindingDB 50337726
PubChem 53322876
ZINC ZINC000066079284

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