ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1307889
CHEMBL1307889
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H12N4O3S

Additional synonyms for CHEMBL1307889 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccc(OCc2nnc(S)n2c3ccccc3)cc1
Standard InChI InChI=1S/C15H12N4O3S/c20-19(21)12-6-8-13(9-7-12)22-10-14-16- ...
Download InChI
Standard InChI Key VKRAKPDEFYBBPE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1307889

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
328.4 328.063 3.04 5 83.08 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.76 4.01 1.45 3 23 0.44

Structural Alerts

There are 9 structural alerts for CHEMBL1307889. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VKRAKPDEFYBBPE-UHFFFAOYSA-N
PubChem SID: 49643989

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1307889



eMolecules 6470291
IBM Patent System B9BE0201C216592896A4098F69C513BE
Mcule MCULE-1559552932
PubChem 864839
ZINC ZINC000006534210

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