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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1554457
CHEMBL1554457
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H15BrN2OS

Additional synonyms for CHEMBL1554457 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCSc1oc(nn1)c2ccc(Br)cc2
Standard InChI InChI=1S/C13H15BrN2OS/c1-2-3-4-9-18-13-16-15-12(17-13)10-5-7 ...
Download InChI
Standard InChI Key PCLLTHKLTLUJQK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1554457

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
327.3 326.0088 4.78 6 38.92 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.29 6.29 2 18 0.57

Structural Alerts

There are 4 structural alerts for CHEMBL1554457. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PCLLTHKLTLUJQK-UHFFFAOYSA-N
PubChem SID: 24272053

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1554457



eMolecules 1301051
Mcule MCULE-3631040590
MolPort MolPort-001-953-379
PubChem 3124445
ZINC ZINC000004550626

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