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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1683452
CHEMBL1683452
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H31ClF2N4O4S

Additional synonyms for CHEMBL1683452 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H](C[C@@](C)(CS(=O)(=O)N1CCC(CCc2cc(F)ccc2Cl)CC1)N(O)C= ...
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Standard InChI InChI=1S/C24H31ClF2N4O4S/c1-17(23-28-13-21(27)14-29-23)12-24 ...
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Standard InChI Key JAPLGNWCNXCEJT-XDHUDOTRSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1683452

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
545.1 544.1723 4.18 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 4.5 4.45 2 36 0.26

Structural Alerts

There are 11 structural alerts for CHEMBL1683452. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JAPLGNWCNXCEJT-XDHUDOTRSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1683452



BindingDB 50337732
PubChem 53326860
ZINC ZINC000066079901

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