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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL110852
CHEMBL110852
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H16N4O2S

Additional synonyms for CHEMBL110852 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCS(=O)(=O)Nc1cccc(NC2=NCCN2)c1
Standard InChI InChI=1S/C11H16N4O2S/c1-2-18(16,17)15-10-5-3-4-9(8-10)14-11- ...
Download InChI
Standard InChI Key RZEGHSDKJRGUFM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL110852

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
268.3 268.0994 0.82 4 82.59 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.55 10.03 1.57 -.18 1 18 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL110852. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RZEGHSDKJRGUFM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL110852



PubChem 11346205
PubChem: Thomson Pharma 16437625
ZINC ZINC000013580280

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