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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL139148
CHEMBL139148
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H12ClN3O2S2

Additional synonyms for CHEMBL139148 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][S+](Cc1nccc(Oc2ccccc2)c1Cl)c3nc4cscc4[nH]3
Standard InChI InChI=1S/C17H12ClN3O2S2/c18-16-14(10-25(22)17-20-12-8-24-9-1 ...
Download InChI
Standard InChI Key WQSFFIUNHUNRCQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL139148

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
389.9 389.0059 4.77 5 67.87 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.65 2.55 3.52 3.52 4 25 0.53

Structural Alerts

There are 5 structural alerts for CHEMBL139148. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WQSFFIUNHUNRCQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL139148



Nikkaji J460.028B
PubChem 15133675

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