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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL358604
CHEMBL358604
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H25N5O4S

Additional synonyms for CHEMBL358604 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(cc1CN)n2nc(C)cc2C(=O)Nc3ccc(cc3)c4ccccc4S(=O)(=O)N
Standard InChI InChI=1S/C25H25N5O4S/c1-16-13-22(30(29-16)20-11-12-23(34-2)1 ...
Download InChI
Standard InChI Key NATOOVQHZZEOOZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL358604

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
491.6 491.1627 3.21 7 142.33 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 9 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.99 8.84 2.44 1.01 4 35 0.36

Structural Alerts

There are no structural alerts for CHEMBL358604

Compound Cross References

ChemSpider ChemSpider:NATOOVQHZZEOOZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL358604



BindingDB 50135941
PubChem 11454667
PubChem: Thomson Pharma 16553738
ZINC ZINC000013529950

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