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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL418344
CHEMBL418344
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H19NOS

Additional synonyms for CHEMBL418344 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+]1(Cc2ccccc2)CCc3ccc4sc5ccccc5c4c3C1
Standard InChI InChI=1S/C22H19NOS/c24-23(14-16-6-2-1-3-7-16)13-12-17-10-11- ...
Download InChI
Standard InChI Key PGRSEHXQPITUAU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL418344

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
345.5 345.1187 5.63 2 23.06 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.67 4.5 4.5 4 25 0.34

Structural Alerts

There are 8 structural alerts for CHEMBL418344. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PGRSEHXQPITUAU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL418344



PubChem 44268455
ZINC ZINC000036216431

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