ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1308134
CHEMBL1308134
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H16N2OS

Additional synonyms for CHEMBL1308134 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(SCCC(=O)Nc2cccnc2)cc1
Standard InChI InChI=1S/C15H16N2OS/c1-12-4-6-14(7-5-12)19-10-8-15(18)17-13- ...
Download InChI
Standard InChI Key QMBNONGIYCEIHE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1308134

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
272.4 272.0983 3.51 5 41.99 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.55 4.36 3.15 3.15 2 19 0.85

Structural Alerts

There are no structural alerts for CHEMBL1308134

Compound Cross References

ChemSpider ChemSpider:QMBNONGIYCEIHE-UHFFFAOYSA-N
PubChem SID: 24798315

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1308134



eMolecules 1744856
Mcule MCULE-2653104863
MolPort MolPort-002-092-430
PubChem 951563
ZINC ZINC000000555080

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