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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL516806
CHEMBL516806
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H22ClN3OS

Additional synonyms for CHEMBL516806 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1scc(CN2CCN(CC2)c3ccccc3)c1C(=O)c4ccc(Cl)cc4
Standard InChI InChI=1S/C22H22ClN3OS/c23-18-8-6-16(7-9-18)21(27)20-17(15-28 ...
Download InChI
Standard InChI Key WBVSHKCZLDSJBP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL516806

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
412 411.1172 4.54 5 49.57 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.79 4.54 4.52 3 28 0.63

Structural Alerts

There are 2 structural alerts for CHEMBL516806. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WBVSHKCZLDSJBP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL516806



BindingDB 50253889
IBM Patent System 08356DA8B095365663339F826FCE004E
PubChem 25068663
PubChem: Thomson Pharma 56406850
SureChEMBL SCHEMBL1497817
ZINC ZINC000040865076

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