ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3318527
CHEMBL3318527
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H14N2O2S

Additional synonyms for CHEMBL3318527 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC1=C(Sc2ncccn2)C(=O)CC(C1)c3ccccc3
Standard InChI InChI=1S/C16H14N2O2S/c19-13-9-12(11-5-2-1-3-6-11)10-14(20)15 ...
Download InChI
Standard InChI Key MHMQTYKFLPBZEM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3318527

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
298.4 298.0776 3.49 3 63.08 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.08 - 1.78 -1.7 2 21 0.88

Structural Alerts

There are 1 structural alerts for CHEMBL3318527. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MHMQTYKFLPBZEM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3318527



BindingDB 50052300
PubChem 118708976

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