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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL207456
CHEMBL207456
Compound Name Pittsburgh compound B
ChEMBL Synonyms Pittsburgh compound B
Max Phase 0
Trade Names
Molecular Formula C14H12N2OS

Additional synonyms for CHEMBL207456 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [11CH3]Nc1ccc(cc1)c2nc3ccc(O)cc3s2
Standard InChI InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17 ...
Download InChI
Standard InChI Key ZQAQXZBSGZUUNL-BJUDXGSMSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL207456

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
256.3 256.067 3.41 2 73.39 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.74 3.05 3.2 3.17 3 18 0.74

Structural Alerts

There are no structural alerts for CHEMBL207456

Compound Cross References

ChemSpider ChemSpider:ZQAQXZBSGZUUNL-BJUDXGSMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL207456



EPA CompTox Dashboard DTXSID00205194
FDA SRS 7P55415B0R
IBM Patent System 51E02582A5B3127C0B502C670A0A2AA6
Nikkaji J2.248.882A
PubChem 2826731
PubChem: Thomson Pharma 15196875
SureChEMBL SCHEMBL2055285

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