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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1578546
CHEMBL1578546
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H14N2O2S

Additional synonyms for CHEMBL1578546 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CSc1ccccc1NC(=O)c2noc3CCCc23
Standard InChI InChI=1S/C14H14N2O2S/c1-19-12-8-3-2-6-10(12)15-14(17)13-9-5- ...
Download InChI
Standard InChI Key PFTVWYPBAGVJLZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1578546

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
274.4 274.0776 3.14 3 55.13 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.73 .52 1.81 1.81 2 19 0.87

Structural Alerts

There are no structural alerts for CHEMBL1578546

Compound Cross References

ChemSpider ChemSpider:PFTVWYPBAGVJLZ-UHFFFAOYSA-N
PubChem SID: 4244309

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1578546



BindingDB 40630
eMolecules 2593872
IBM Patent System 6DECD4AFA6ECAF37EF4177E8784FC1DC
Mcule MCULE-6643453208
MolPort MolPort-006-844-314
PubChem 3238925
SureChEMBL SCHEMBL13856679
ZINC ZINC000000426299

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