ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL478413
CHEMBL478413
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H22N4S2

Additional synonyms for CHEMBL478413 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C(CSc1nc2ccccc2s1)CN3CCN(CC3)c4ccccn4
Standard InChI InChI=1S/C19H22N4S2/c1-2-7-17-16(6-1)21-19(25-17)24-15-5-10- ...
Download InChI
Standard InChI Key WFKQHFRAVGTTCE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL478413

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
370.6 370.1286 4 6 32.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.43 4.01 3.12 3 25 0.48

Structural Alerts

There are 1 structural alerts for CHEMBL478413. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WFKQHFRAVGTTCE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL478413



BindingDB 50262582
PubChem 24949693
PubChem: Thomson Pharma 56247469
SureChEMBL SCHEMBL14761508
ZINC ZINC000040407775

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