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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45817
CHEMBL45817
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H33N3O4S2

Additional synonyms for CHEMBL45817 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(CN\C(=N\Cc2ccc(NS(=O)(=O)C)cc2)\S)c(COC(=O)C(C)(C)C)cc ...
Download SMILES
Standard InChI InChI=1S/C24H33N3O4S2/c1-16-11-19(20(12-17(16)2)15-31-22(28) ...
Download InChI
Standard InChI Key UQYGYYROTMUMSD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45817

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
491.7 491.1912 5.03 11 144.04 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 1 7 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.22 14.76 4.82 2.24 2 33 0.17

Structural Alerts

There are 11 structural alerts for CHEMBL45817. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UQYGYYROTMUMSD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45817



PubChem 44291871
ZINC ZINC000029413369

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