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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL556353
CHEMBL556353
Compound Name
ChEMBL Synonyms Pifithrin-Alpha
Max Phase 0
Trade Names
Molecular Formula C16H19BrN2OS

Additional synonyms for CHEMBL556353 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Br.Cc1ccc(cc1)C(=O)CN2C(=N)SC3=C2CCCC3
Standard InChI InChI=1S/C16H18N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4 ...
Download InChI
Standard InChI Key HAGVCKULCLQGRF-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL556353

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
286.4 286.114 3.1 3 45.85 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.19 3.25 3.25 2 20 0.87

Structural Alerts

There are 5 structural alerts for CHEMBL556353. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HAGVCKULCLQGRF-UHFFFAOYSA-N
Wikipedia Pifithrin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL556353



eMolecules 593552
EPA CompTox Dashboard DTXSID10432994
FDA SRS D213B92S1Y
MolPort MolPort-003-959-260
PubChem 9929138 57458948
PubChem: Drugs of the Future 125299299
PubChem: Thomson Pharma 14901725
Selleck pifithrin-alpha
SureChEMBL SCHEMBL771524

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