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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL201953
CHEMBL201953
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H32FN5O3S2

Additional synonyms for CHEMBL201953 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2c(Nc3ncc(SCc4cccc(F)c4)s3)ncnc2cc1OCCCN5CCC(CO)CC5
Standard InChI InChI=1S/C28H32FN5O3S2/c1-36-24-13-22-23(14-25(24)37-11-3-8- ...
Download InChI
Standard InChI Key SXHXFOOINNUEPW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL201953

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
569.7 569.1931 5.74 12 92.63 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 2 2 8 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.75 1.94 .52 4 39 0.16

Structural Alerts

There are 2 structural alerts for CHEMBL201953. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SXHXFOOINNUEPW-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL201953



BindingDB 50027228
PubChem 11664170
PubChem: Thomson Pharma 16767797
ZINC ZINC000028568638

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